ISDA: 6ANF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B0I

IUPAC Name: 3,3'-dimethyl-1,1'-biphenyl

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14

Molecular weight: 182.261

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3,3'-dimethyl-1,1'-biphenyl
OpenEye OEToolkits	2.0.6	1-methyl-3-(3-methylphenyl)benzene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc2cc(c1cc(C)ccc1)ccc2
InChI	InChI	1.03	InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKey	InChI	1.03	GVEDOIATHPCYGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)c2cccc(C)c2
SMILES	CACTVS	3.385	Cc1cccc(c1)c2cccc(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)c2cccc(c2)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)c2cccc(c2)C

Chemical Database Mapping

Database	Reference ID
PubChem	11931
SureChEMBL	29373699,301247,31471473