Showing Compound Card for Diphenylpyridine (CDB005751)

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Record Information
Version1.0
Created at2020-04-27 16:52:06 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005751
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDiphenylpyridine
Description2,4-diphenylpyridine is a diphenyl or an aryl derivative of pyridine. It belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 2,4-diphenylpyridine is one of several structural isomers of diphenylpyridine wherein two benzyl groups are substituted at different positions of pyridine. Diphenylpyridines are found in cannabis smoke. 2,4-diphenylpyridine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC17H13N
Average Molecular Weight231.3
Monoisotopic Molecular Weight231.1048
IUPAC Name2,4-diphenylpyridine
Traditional Name2,4-diphenylpyridine
CAS Registry Number56842-43-4
SMILES
C1=CC=C(C=C1)C1=CC(=NC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H13N/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15/h1-13H
InChI KeyYASXBDJBCBUIHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 4-phenylpyridine
  • 2-phenylpyridine
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.64ALOGPS
logP4.44ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.8 m³·mol⁻¹ChemAxon
Polarizability26.67 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID38316
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42014
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available