4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile

C27H35N — CID 19979856

IUPAC4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)CC3)cc2)cc1
InChIInChI=1S/C27H35N/c1-2-3-4-5-6-7-8-22-9-13-24(14-10-22)26-17-19-27(20-18-26)25-15-11-23(21-28)12-16-25/h9-10,13-14,17-20,23,25H,2-8,11-12,15-16H2,1H3
InChIKeyWUWBZRUGNFYHAA-UHFFFAOYSA-N
MW373.58 g/mol
LogP8.05
Rot. Bonds9

About 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile

4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 19979856) has the molecular formula C27H35N and a molecular weight of 373.58 g/mol. Its IUPAC name is 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID19979856
Molecular FormulaC27H35N
Molecular Weight373.58 g/mol
Exact Mass373.28
IUPAC Name4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)CC3)cc2)cc1
InChIInChI=1S/C27H35N/c1-2-3-4-5-6-7-8-22-9-13-24(14-10-22)26-17-19-27(20-18-26)25-15-11-23(21-28)12-16-25/h9-10,13-14,17-20,23,25H,2-8,11-12,15-16H2,1H3
InChIKeyWUWBZRUGNFYHAA-UHFFFAOYSA-N
XLogP8.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 58.05
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

4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598592
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-nonylcyclohexyl)phenyl]benzene
CID 20539243
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-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-(4-fluorocyclohexyl)-4-(4-pentylphenyl)benzene
CID 22123952
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile (CID 19979856) is 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile is CCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is WUWBZRUGNFYHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N/c1-2-3-4-5-6-7-8-22-9-13-24(14-10-22)26-17-19-27(20-18-26)25-15-11-23(21-28)12-16-25/h9-10,13-14,17-20,23,25H,2-8,11-12,15-16H2,1H3.
What are the key properties of 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile?
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 373.58 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19979856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).