Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:39:12 UTC |
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Update Date | 2016-11-09 01:23:03 UTC |
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Accession Number | CHEM044069 |
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Identification |
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Common Name | 4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione |
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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 | C29H10Br8N2O4 |
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Average Molecular Mass | 1089.641 g/mol |
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Monoisotopic Mass | 1081.411 g/mol |
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CAS Registry Number | 32588-74-2 |
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IUPAC Name | 4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione |
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Traditional Name | 4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl]methyl}phenyl)isoindole-1,3-dione |
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SMILES | BrC1=C(Br)C(Br)=C(Br)C2=C1C(=O)N(C2=O)C1=CC=C(CC2=CC=C(C=C2)N2C(=O)C3=C(C2=O)C(Br)=C(Br)C(Br)=C3Br)C=C1 |
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InChI Identifier | InChI=1S/C29H10Br8N2O4/c30-18-14-15(19(31)23(35)22(18)34)27(41)38(26(14)40)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)39-28(42)16-17(29(39)43)21(33)25(37)24(36)20(16)32/h1-8H,9H2 |
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InChI Key | RHFKNNBDKARGKL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Phthalimide
- Isoindolone
- Isoindoline
- Isoindole
- Isoindole or derivatives
- Aryl bromide
- Aryl halide
- Carboxylic acid imide, n-substituted
- Carboxylic acid imide
- Vinylogous halide
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organohalogen compound
- Organobromide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | splash10-001i-9000000000-51cf92211e9ceff1f559 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000031000-517d23ed30d2b171aa99 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-3100096000-321f6b6e204479611b52 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-46e8a587f56850c43e61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-6f6efed7d55fa00e1b8c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01p9-2020009000-5c927e56ca9a91e72da1 | 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 | 122910 |
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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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