Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003480

Phytochemical name: 3,3'-Dimethylbiphenyl

Synonymous chemical names:
3,3'-dimethylbiphenyl

External chemical identifiers:
CID:CID_11931, ZINC:ZINC000001689951, FDASRS:W3NQS6958W, SureChEMBL:SCHEMBL301247, MolPort-001-780-189

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Chemical structure information

SMILES:
Cc1cccc(c1)c1cccc(c1)C

InChI:
InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3

InChIKey:
GVEDOIATHPCYGS-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)cccccc6)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.679

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Chemical structure download