1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene

C21H26 — CID 155785049

IUPAC1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene
SMILES[2H]C1(c2ccc(-c3ccc(C)cc3)cc2)CCC(C)(C)CC1
InChIInChI=1S/C21H26/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(2,3)15-13-20/h4-11,20H,12-15H2,1-3H3/i20D
InChIKeyBQNSYFZTNBILAM-YVHRXSIGSA-N
MW279.45 g/mol
LogP6.35
Rot. Bonds2

About 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene

1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene (PubChem CID 155785049) has the molecular formula C21H26 and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene
PubChem CID155785049
Molecular FormulaC21H26
Molecular Weight279.45 g/mol
Exact Mass279.21
IUPAC Name1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene
SMILES[2H]C1(c2ccc(-c3ccc(C)cc3)cc2)CCC(C)(C)CC1
InChIInChI=1S/C21H26/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(2,3)15-13-20/h4-11,20H,12-15H2,1-3H3/i20D
InChIKeyBQNSYFZTNBILAM-YVHRXSIGSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(1-deuteriocyclohexyl)-4-methylbenzene
CID 140825549
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(trideuteriomethyl)benzene
CID 155785036
acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane
CID 161448627
1-methyl-4-[4-[4-(4-methylphenyl)cyclohexyl]phenyl]benzene
CID 59265320
N-[4-(4,4-dimethylcyclohexyl)phenyl]-N,4-dimethylaniline
CID 138456770
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 176617904
4-[4-(4,4-dimethylcyclohexyl)phenyl]-2,6-diphenylpyridine
CID 140825834
4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane
CID 163447106
ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 153373655
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene?
The IUPAC name of 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene (CID 155785049) is 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene is [2H]C1(c2ccc(-c3ccc(C)cc3)cc2)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene?
The InChIKey is BQNSYFZTNBILAM-YVHRXSIGSA-N. The full InChI is InChI=1S/C21H26/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(2,3)15-13-20/h4-11,20H,12-15H2,1-3H3/i20D.
What are the key properties of 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene?
1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene has a molecular weight of 279.45 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene is sourced from PubChem (CID 155785049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).