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Dibenzo[def，p]chrysene , CAS No.191-30-0
Basic Description
Synonyms
JNTHRSHGARDABO-UHFFFAOYSA-N | Dibenzo[a,d]pyrene | 1,2,9,10-Dibenzopyrene | 4,5:6,7-Dibenzpyrene | Dibenzo[def,p]chrysene | EINECS 205-886-4 | Dibenzo[a,l]pyrene | 2,3:4,5-Dibenzpyrene | 2-DECYLDODECANOICACID | Dibenzo[d,f,p]chrysene | BRN 2054068 | CHEBI
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Pyrenes
Subclass
Benzopyrenes
Intermediate Tree Nodes
Not available
Direct Parent
Benzopyrenes
Alternative Parents
Triphenylenes Chrysenes Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Benzo-e-pyrene - Benzo-a-pyrene - Triphenylene - Chrysene - Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
Description
This compound 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.
External Descriptors
ortho- and peri-fused polycyclic arene
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
INCHI
InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H
InChIKey
JNTHRSHGARDABO-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4
Isomeric SMILES
C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4
WGK Germany
3
UN Number
2811
Packing Group
I
Molecular Weight
302.37
Beilstein
2054068
Reaxy-Rn
2054068
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2054068&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
302.400 g/mol
XLogP3
7.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
0
Exact Mass
302.11 Da
Monoisotopic Mass
302.11 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
480.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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