1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile

C32H51N — CID 19979922

IUPAC1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(C3CCC(C#N)(CC(C)CC)CC3)CC2)cc1
InChIInChI=1S/C32H51N/c1-4-6-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-22-32(25-33,23-21-31)24-26(3)5-2/h12-15,26,29-31H,4-11,16-24H2,1-3H3
InChIKeyNJYAQNBXLNEJJK-UHFFFAOYSA-N
MW449.77 g/mol
LogP10.00
Rot. Bonds12

About 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile

1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 19979922) has the molecular formula C32H51N and a molecular weight of 449.77 g/mol. Its IUPAC name is 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID19979922
Molecular FormulaC32H51N
Molecular Weight449.77 g/mol
Exact Mass449.40
IUPAC Name1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(C3CCC(C#N)(CC(C)CC)CC3)CC2)cc1
InChIInChI=1S/C32H51N/c1-4-6-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-22-32(25-33,23-21-31)24-26(3)5-2/h12-15,26,29-31H,4-11,16-24H2,1-3H3
InChIKeyNJYAQNBXLNEJJK-UHFFFAOYSA-N
XLogP10.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile 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

4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598592
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile (CID 19979922) is 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile is CCCCCCCCc1ccc(C2CCC(C3CCC(C#N)(CC(C)CC)CC3)CC2)cc1.
What is the InChIKey of 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is NJYAQNBXLNEJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N/c1-4-6-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-22-32(25-33,23-21-31)24-26(3)5-2/h12-15,26,29-31H,4-11,16-24H2,1-3H3.
What are the key properties of 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile?
1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 449.77 g/mol, XLogP of 10.00, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19979922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).