Showing Compound Card for Diphenylacenaphthalene (CDB005930)

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Record Information
Version1.0
Created at2020-04-27 17:10:47 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005930
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDiphenylacenaphthalene
Description1,2-diphenylacenaphthylene, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 1,2-diphenylacenaphthylene is possibly neutral. Diphenylacenaphthylene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC24H16
Average Molecular Weight304.39
Monoisotopic Molecular Weight304.1252
IUPAC Name1,2-diphenylacenaphthylene
Traditional Name1,2-diphenylacenaphthylene
CAS Registry Number13638-84-1
SMILES
C1=CC=C(C=C1)C1=C(C2=C3C1=CC=CC3=CC=C2)C1=CC=CC=C1
InChI Identifier
InChI=1S/C24H16/c1-3-9-18(10-4-1)23-20-15-7-13-17-14-8-16-21(22(17)20)24(23)19-11-5-2-6-12-19/h1-16H
InChI KeyCDJLKGGJWJYPQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Acenaphthylene
  • Naphthalene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.31ALOGPS
logP6.2ChemAxon
logS-6.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity119.01 m³·mol⁻¹ChemAxon
Polarizability35.68 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID251437
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound285269
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available