5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile

C31H43N — CID 18646809

IUPAC5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
SMILESCCCCCc1ccc(CCc2ccc(C3CCC(CCCCC)CC3)cc2C#N)cc1
InChIInChI=1S/C31H43N/c1-3-5-7-9-25-11-13-27(14-12-25)17-20-29-21-22-30(23-31(29)24-32)28-18-15-26(16-19-28)10-8-6-4-2/h11-14,21-23,26,28H,3-10,15-20H2,1-2H3
InChIKeyJGJFPOONIZEBFA-UHFFFAOYSA-N
MW429.69 g/mol
LogP8.93
Rot. Bonds12

About 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile

5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile (PubChem CID 18646809) has the molecular formula C31H43N and a molecular weight of 429.69 g/mol. Its IUPAC name is 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
PubChem CID18646809
Molecular FormulaC31H43N
Molecular Weight429.69 g/mol
Exact Mass429.34
IUPAC Name5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
SMILESCCCCCc1ccc(CCc2ccc(C3CCC(CCCCC)CC3)cc2C#N)cc1
InChIInChI=1S/C31H43N/c1-3-5-7-9-25-11-13-27(14-12-25)17-20-29-21-22-30(23-31(29)24-32)28-18-15-26(16-19-28)10-8-6-4-2/h11-14,21-23,26,28H,3-10,15-20H2,1-2H3
InChIKeyJGJFPOONIZEBFA-UHFFFAOYSA-N
XLogP8.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 58.93
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-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
CID 141494259
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile?
The IUPAC name of 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile (CID 18646809) is 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile?
The canonical SMILES for 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile is CCCCCc1ccc(CCc2ccc(C3CCC(CCCCC)CC3)cc2C#N)cc1.
What is the InChIKey of 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile?
The InChIKey is JGJFPOONIZEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N/c1-3-5-7-9-25-11-13-27(14-12-25)17-20-29-21-22-30(23-31(29)24-32)28-18-15-26(16-19-28)10-8-6-4-2/h11-14,21-23,26,28H,3-10,15-20H2,1-2H3.
What are the key properties of 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile?
5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile has a molecular weight of 429.69 g/mol, XLogP of 8.93, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 18646809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).