Showing Compound Card for Quaterphenyl (CDB005931)

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Record Information
Version1.0
Created at2020-04-27 17:10:53 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005931
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameQuaterphenyl
DescriptionM-Quaterphenyl also known as 3,3'-Diphenylbiphenyl, belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. M-Quaterphenyl is possibly neutral. M-Quaterphenyl is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC24H18
Average Molecular Weight306.41
Monoisotopic Molecular Weight306.1409
IUPAC Name3,3'-diphenyl-1,1'-biphenyl
Traditional Name3,3'-diphenyl-1,1'-biphenyl
CAS Registry Number29036-02-0
SMILES
C1=CC=C(C=C1)C1=CC(=CC=C1)C1=CC=CC(=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C24H18/c1-3-9-19(10-4-1)21-13-7-15-23(17-21)24-16-8-14-22(18-24)20-11-5-2-6-12-20/h1-18H
InChI KeyOWPJBAYCIXEHFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTerphenyls
Direct ParentM-terphenyls
Alternative Parents
Substituents
  • Meta-terphenyl
  • Biphenyl
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP7.3ALOGPS
logP6.91ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.47 m³·mol⁻¹ChemAxon
Polarizability36.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-f7ae65673a7c3569bc102016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-fce2e17a9b6adb55507a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ziu-3492000000-15f208c24f3daac572952016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-56ebb1c9dbf9d19760082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-ba53995564911f02a73c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0159000000-343a81e3fd4dab85b0bf2016-08-03View Spectrum
NMRNot Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14422
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available