4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile

C30H42N2 — CID 54392547

IUPAC4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
SMILESCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(CC[C@@H](C)CC)CC3)cc2)nc1
InChIInChI=1S/C30H42N2/c1-4-6-7-8-9-25-10-15-29(32-22-25)28-13-11-26(12-14-28)27-17-20-30(23-31,21-18-27)19-16-24(3)5-2/h10-15,22,24,27H,4-9,16-21H2,1-3H3/t24-,27?,30?/m0/s1
InChIKeyVHRKMWPCZBKNPK-LMRVFMMHSA-N
MW430.68 g/mol
LogP8.87
Rot. Bonds11

About 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile

4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile (PubChem CID 54392547) has the molecular formula C30H42N2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
PubChem CID54392547
Molecular FormulaC30H42N2
Molecular Weight430.68 g/mol
Exact Mass430.33
IUPAC Name4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
SMILESCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(CC[C@@H](C)CC)CC3)cc2)nc1
InChIInChI=1S/C30H42N2/c1-4-6-7-8-9-25-10-15-29(32-22-25)28-13-11-26(12-14-28)27-17-20-30(23-31,21-18-27)19-16-24(3)5-2/h10-15,22,24,27H,4-9,16-21H2,1-3H3/t24-,27?,30?/m0/s1
InChIKeyVHRKMWPCZBKNPK-LMRVFMMHSA-N
XLogP8.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
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-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 19979922
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile (CID 54392547) is 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile is CCCCCCc1ccc(-c2ccc(C3CCC(C#N)(CC[C@@H](C)CC)CC3)cc2)nc1.
What is the InChIKey of 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile?
The InChIKey is VHRKMWPCZBKNPK-LMRVFMMHSA-N. The full InChI is InChI=1S/C30H42N2/c1-4-6-7-8-9-25-10-15-29(32-22-25)28-13-11-26(12-14-28)27-17-20-30(23-31,21-18-27)19-16-24(3)5-2/h10-15,22,24,27H,4-9,16-21H2,1-3H3/t24-,27?,30?/m0/s1.
What are the key properties of 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile?
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile has a molecular weight of 430.68 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 54392547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).