4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile

C31H43N — CID 19103364

IUPAC4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(CC(C)CC)CC3)cc2)cc1
InChIInChI=1S/C31H43N/c1-4-6-7-8-9-10-26-11-13-27(14-12-26)28-15-17-29(18-16-28)30-19-21-31(24-32,22-20-30)23-25(3)5-2/h11-18,25,30H,4-10,19-23H2,1-3H3
InChIKeyBFLZJQBBIMHEEE-UHFFFAOYSA-N
MW429.69 g/mol
LogP9.47
Rot. Bonds11

About 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile

4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile (PubChem CID 19103364) has the molecular formula C31H43N and a molecular weight of 429.69 g/mol. Its IUPAC name is 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
PubChem CID19103364
Molecular FormulaC31H43N
Molecular Weight429.69 g/mol
Exact Mass429.34
IUPAC Name4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(CC(C)CC)CC3)cc2)cc1
InChIInChI=1S/C31H43N/c1-4-6-7-8-9-10-26-11-13-27(14-12-26)28-15-17-29(18-16-28)30-19-21-31(24-32,22-20-30)23-25(3)5-2/h11-18,25,30H,4-10,19-23H2,1-3H3
InChIKeyBFLZJQBBIMHEEE-UHFFFAOYSA-N
XLogP9.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 59.47
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

1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 19979922
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
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
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900
4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
CID 23041210

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile (CID 19103364) is 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile is CCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(CC(C)CC)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
The InChIKey is BFLZJQBBIMHEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N/c1-4-6-7-8-9-10-26-11-13-27(14-12-26)28-15-17-29(18-16-28)30-19-21-31(24-32,22-20-30)23-25(3)5-2/h11-18,25,30H,4-10,19-23H2,1-3H3.
What are the key properties of 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile has a molecular weight of 429.69 g/mol, XLogP of 9.47, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 19103364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).