4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile

C27H35N — CID 139708880

IUPAC4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
SMILESCCCCCC1CCC(C(C)Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H35N/c1-3-4-5-6-22-7-13-25(14-8-22)21(2)19-23-9-15-26(16-10-23)27-17-11-24(20-28)12-18-27/h9-12,15-18,21-22,25H,3-8,13-14,19H2,1-2H3
InChIKeyLSJMRRCETFAWFG-UHFFFAOYSA-N
MW373.58 g/mol
LogP7.79
Rot. Bonds8

About 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile

4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile (PubChem CID 139708880) has the molecular formula C27H35N and a molecular weight of 373.58 g/mol. Its IUPAC name is 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
PubChem CID139708880
Molecular FormulaC27H35N
Molecular Weight373.58 g/mol
Exact Mass373.28
IUPAC Name4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
SMILESCCCCCC1CCC(C(C)Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H35N/c1-3-4-5-6-22-7-13-25(14-8-22)21(2)19-23-9-15-26(16-10-23)27-17-11-24(20-28)12-18-27/h9-12,15-18,21-22,25H,3-8,13-14,19H2,1-2H3
InChIKeyLSJMRRCETFAWFG-UHFFFAOYSA-N
XLogP7.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 57.79
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-difluoro-4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzene
CID 139708846
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708871
4-[4-[2-(4-butylcyclohexyl)propyl]phenyl]-1,2-difluorobenzene
CID 139708761
1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
CID 139691896
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
1-(4-ethylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708745
1,3-difluoro-5-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139691903
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene
CID 143682920
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile (CID 139708880) is 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile is CCCCCC1CCC(C(C)Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile?
The InChIKey is LSJMRRCETFAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N/c1-3-4-5-6-22-7-13-25(14-8-22)21(2)19-23-9-15-26(16-10-23)27-17-11-24(20-28)12-18-27/h9-12,15-18,21-22,25H,3-8,13-14,19H2,1-2H3.
What are the key properties of 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile?
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile has a molecular weight of 373.58 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile is sourced from PubChem (CID 139708880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).