1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile

C37H61N — CID 18636119

IUPAC1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(C#N)(CCC3CCC(CCCCCCCC)CC3)CC2)cc1
InChIInChI=1S/C37H61N/c1-3-5-7-9-11-13-15-32-17-19-34(20-18-32)25-28-37(31-38)29-26-36(27-30-37)35-23-21-33(22-24-35)16-14-12-10-8-6-4-2/h21-24,32,34,36H,3-20,25-30H2,1-2H3
InChIKeyHDMGBLTWGXSYIW-UHFFFAOYSA-N
MW519.90 g/mol
LogP12.09
Rot. Bonds18

About 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile

1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile (PubChem CID 18636119) has the molecular formula C37H61N and a molecular weight of 519.90 g/mol. Its IUPAC name is 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
PubChem CID18636119
Molecular FormulaC37H61N
Molecular Weight519.90 g/mol
Exact Mass519.48
IUPAC Name1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(C#N)(CCC3CCC(CCCCCCCC)CC3)CC2)cc1
InChIInChI=1S/C37H61N/c1-3-5-7-9-11-13-15-32-17-19-34(20-18-32)25-28-37(31-38)29-26-36(27-30-37)35-23-21-33(22-24-35)16-14-12-10-8-6-4-2/h21-24,32,34,36H,3-20,25-30H2,1-2H3
InChIKeyHDMGBLTWGXSYIW-UHFFFAOYSA-N
XLogP12.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 512.09
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-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
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-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
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-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile (CID 18636119) is 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile is CCCCCCCCc1ccc(C2CCC(C#N)(CCC3CCC(CCCCCCCC)CC3)CC2)cc1.
What is the InChIKey of 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is HDMGBLTWGXSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N/c1-3-5-7-9-11-13-15-32-17-19-34(20-18-32)25-28-37(31-38)29-26-36(27-30-37)35-23-21-33(22-24-35)16-14-12-10-8-6-4-2/h21-24,32,34,36H,3-20,25-30H2,1-2H3.
What are the key properties of 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 519.90 g/mol, XLogP of 12.09, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18636119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).