| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:12:25 UTC |
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| Update Date | 2016-11-09 01:15:19 UTC |
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| Accession Number | CHEM016045 |
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| Identification |
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| Common Name | Dibenzo[<i>h</i>,<i>rst</i>]pentaphene |
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| Class | Small Molecule |
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| Description | |
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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 | C28H16 |
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| Average Molecular Mass | 352.436 g/mol |
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| Monoisotopic Mass | 352.125 g/mol |
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| CAS Registry Number | 192-47-2 |
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| IUPAC Name | heptacyclo[14.10.2.0²,⁷.0⁸,²⁸.0¹⁰,¹⁵.0¹⁹,²⁷.0²⁰,²⁵]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene |
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| Traditional Name | heptacyclo[14.10.2.0²,⁷.0⁸,²⁸.0¹⁰,¹⁵.0¹⁹,²⁷.0²⁰,²⁵]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene |
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| SMILES | C1=CC=C2C(=C1)C=C1C3=CC=CC=C3C3=CC4=CC=CC=C4C4=C3C1=C2C=C4 |
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| InChI Identifier | InChI=1S/C28H16/c1-3-9-19-17(7-1)15-25-21-11-5-6-12-22(21)26-16-18-8-2-4-10-20(18)24-14-13-23(19)27(25)28(24)26/h1-16H |
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| InChI Key | LMNAZSSKDBUVFA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Pyrenes |
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| Sub Class | Benzopyrenes |
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| Direct Parent | Benzopyrenes |
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| Alternative Parents | |
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| Substituents | - Benzo-e-pyrene
- Benzo-a-pyrene
- Triphenylene
- Chrysene
- Phenanthrene
- Anthracene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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 | splash10-0udi-0009000000-6dff674812444afe5d5b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-31435e6dc88fbce7e5c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-0009000000-4372768d009415537536 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-78b2f40c4f5d297ec944 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-78b2f40c4f5d297ec944 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0009000000-6b415ceef41d96e4c867 | 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 | 9121 |
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| Kegg Compound ID | C19392 |
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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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