| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:22:54 UTC |
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| Update Date | 2016-11-09 01:23:21 UTC |
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| Accession Number | CHEM045514 |
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| Identification |
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| Common Name | N,N'-(2,5-dichloro-1,4-phenylene)bis[4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxynaphthalene-2-carboxamide] |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C42H22Cl4F6N6O4 |
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| Average Molecular Mass | 930.470 g/mol |
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| Monoisotopic Mass | 928.036 g/mol |
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| CAS Registry Number | 52238-92-3 |
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| IUPAC Name | (4E)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-N-{2,5-dichloro-4-[(4Z)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-amido]phenyl}-3-oxo-3,4-dihydronaphthalene-2-carboxamide |
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| Traditional Name | (4E)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-N-{2,5-dichloro-4-[(4Z)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-amido]phenyl}-3-oxonaphthalene-2-carboxamide |
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| SMILES | FC(F)(F)C1=CC(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(=O)NC2=CC(Cl)=C(NC(=O)C3=CC4=CC=CC=C4\C(=N/NC4=C(Cl)C=CC(=C4)C(F)(F)F)C3=O)C=C2Cl)=C(Cl)C=C1 |
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| InChI Identifier | InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,55-56H,(H,53,61)(H,54,62)/b57-35-,58-36+ |
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| InChI Key | FXXSGZBPAJRJHH-ZOZQPSRMSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthalenes |
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| Sub Class | Naphthalenecarboxylic acids and derivatives |
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| Direct Parent | Naphthalenecarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - 2-naphthalenecarboxylic acid or derivatives
- Trifluoromethylbenzene
- Anilide
- N-arylamide
- Phenylhydrazine
- 1,4-dichlorobenzene
- Halobenzene
- Chlorobenzene
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Cyclic ketone
- Secondary carboxylic acid amide
- Ketone
- Carboxamide group
- Hydrazone
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0002000109-9d8db791fb5a4fddb3f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0550-0204902500-1a6d9e01caf76cd70b7b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004j-0759000000-e47b23773c14c70630af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0201000109-224ecced54e3a09d254d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-1457050219-b6fe3d547fba9bb026c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-1922000000-7116765970b0dda4135a | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5484669 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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