1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene

C21H32 — CID 164779049

IUPAC1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene
SMILES[2H]C1(c2cccc(C3([2H])CCCCC3)c2C(C)C)CCCCC1
InChIInChI=1S/C21H32/c1-16(2)21-19(17-10-5-3-6-11-17)14-9-15-20(21)18-12-7-4-8-13-18/h9,14-18H,3-8,10-13H2,1-2H3/i17D,18D
InChIKeyOXIRPAYBACNIPE-IUKNHUCNSA-N
MW286.50 g/mol
LogP6.91
Rot. Bonds3

About 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene

1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene (PubChem CID 164779049) has the molecular formula C21H32 and a molecular weight of 286.50 g/mol. Its IUPAC name is 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene
PubChem CID164779049
Molecular FormulaC21H32
Molecular Weight286.50 g/mol
Exact Mass286.26
IUPAC Name1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene
SMILES[2H]C1(c2cccc(C3([2H])CCCCC3)c2C(C)C)CCCCC1
InChIInChI=1S/C21H32/c1-16(2)21-19(17-10-5-3-6-11-17)14-9-15-20(21)18-12-7-4-8-13-18/h9,14-18H,3-8,10-13H2,1-2H3/i17D,18D
InChIKeyOXIRPAYBACNIPE-IUKNHUCNSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dicyclohexyl-5-phenyl-2,4,6-tri(propan-2-yl)benzene
CID 175032315
4-(1-deuteriocyclohexyl)dibenzofuran
CID 157279405
2-cyclohexyl-6-propan-2-ylphenol
CID 3058302
2-(2-cyclohexylphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
CID 175465233
benzene;propan-2-ylcyclohexane
CID 163364158
cyclohexyl-methyl-diphenylphosphanium
CID 23418239
1-cyclobutyl-3,4-dimethyl-2-propan-2-ylbenzene
CID 123311391
(2,3-dimethylphenyl)cyclodecane
CID 21161883
2-[2-(1-deuteriocyclopentyl)-6-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140881400
cyclopentyl-methyl-diphenylphosphanium
CID 23413005
2,6-di(cycloheptyl)aniline
CID 156891849
2-[1-(cyclooctylamino)ethyl]benzene-1,3-diol
CID 107710365

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene?
The IUPAC name of 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene (CID 164779049) is 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene.
What is the SMILES notation for 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene?
The canonical SMILES for 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene is [2H]C1(c2cccc(C3([2H])CCCCC3)c2C(C)C)CCCCC1.
What is the InChIKey of 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene?
The InChIKey is OXIRPAYBACNIPE-IUKNHUCNSA-N. The full InChI is InChI=1S/C21H32/c1-16(2)21-19(17-10-5-3-6-11-17)14-9-15-20(21)18-12-7-4-8-13-18/h9,14-18H,3-8,10-13H2,1-2H3/i17D,18D.
What are the key properties of 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene?
1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene has a molecular weight of 286.50 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene is sourced from PubChem (CID 164779049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).