2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile

C31H43N — CID 70433293

IUPAC2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile
SMILESCCCCCCCCc1ccc(-c2ccc(CCCC(C#N)C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H43N/c1-2-3-4-5-6-8-12-26-17-21-29(22-18-26)30-23-19-27(20-24-30)13-11-16-31(25-32)28-14-9-7-10-15-28/h17-24,28,31H,2-16H2,1H3
InChIKeyUBFBNCXAYBZYAH-UHFFFAOYSA-N
MW429.69 g/mol
LogP9.30
Rot. Bonds13

About 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile

2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile (PubChem CID 70433293) has the molecular formula C31H43N and a molecular weight of 429.69 g/mol. Its IUPAC name is 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile
PubChem CID70433293
Molecular FormulaC31H43N
Molecular Weight429.69 g/mol
Exact Mass429.34
IUPAC Name2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile
SMILESCCCCCCCCc1ccc(-c2ccc(CCCC(C#N)C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H43N/c1-2-3-4-5-6-8-12-26-17-21-29(22-18-26)30-23-19-27(20-24-30)13-11-16-31(25-32)28-14-9-7-10-15-28/h17-24,28,31H,2-16H2,1H3
InChIKeyUBFBNCXAYBZYAH-UHFFFAOYSA-N
XLogP9.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylpentanenitrile
CID 20506214
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963
1-[4-(2-ethylhexyl)cyclohexyl]-4-(4-hexylphenyl)benzene
CID 20538887
4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile?
The IUPAC name of 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile (CID 70433293) is 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile.
What is the SMILES notation for 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile?
The canonical SMILES for 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile is CCCCCCCCc1ccc(-c2ccc(CCCC(C#N)C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile?
The InChIKey is UBFBNCXAYBZYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N/c1-2-3-4-5-6-8-12-26-17-21-29(22-18-26)30-23-19-27(20-24-30)13-11-16-31(25-32)28-14-9-7-10-15-28/h17-24,28,31H,2-16H2,1H3.
What are the key properties of 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile?
2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile has a molecular weight of 429.69 g/mol, XLogP of 9.30, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile is sourced from PubChem (CID 70433293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).