3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile

C30H47N — CID 18609458

IUPAC3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
SMILESCCCCCCc1ccc(C2CCC(CC(C#N)C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H47N/c1-3-5-6-7-9-25-12-16-27(17-13-25)28-20-14-26(15-21-28)22-30(23-31)29-18-10-24(8-4-2)11-19-29/h12-13,16-17,24,26,28-30H,3-11,14-15,18-22H2,1-2H3
InChIKeyPRPIPNRDFIJATC-UHFFFAOYSA-N
MW421.71 g/mol
LogP9.22
Rot. Bonds11

About 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile

3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile (PubChem CID 18609458) has the molecular formula C30H47N and a molecular weight of 421.71 g/mol. Its IUPAC name is 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
PubChem CID18609458
Molecular FormulaC30H47N
Molecular Weight421.71 g/mol
Exact Mass421.37
IUPAC Name3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
SMILESCCCCCCc1ccc(C2CCC(CC(C#N)C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H47N/c1-3-5-6-7-9-25-12-16-27(17-13-25)28-20-14-26(15-21-28)22-30(23-31)29-18-10-24(8-4-2)11-19-29/h12-13,16-17,24,26,28-30H,3-11,14-15,18-22H2,1-2H3
InChIKeyPRPIPNRDFIJATC-UHFFFAOYSA-N
XLogP9.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 59.22
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-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
2,3-bis(4-heptylcyclohexyl)propanenitrile
CID 18605209
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
The IUPAC name of 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile (CID 18609458) is 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile.
What is the SMILES notation for 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
The canonical SMILES for 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile is CCCCCCc1ccc(C2CCC(CC(C#N)C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
The InChIKey is PRPIPNRDFIJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N/c1-3-5-6-7-9-25-12-16-27(17-13-25)28-20-14-26(15-21-28)22-30(23-31)29-18-10-24(8-4-2)11-19-29/h12-13,16-17,24,26,28-30H,3-11,14-15,18-22H2,1-2H3.
What are the key properties of 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile has a molecular weight of 421.71 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile is sourced from PubChem (CID 18609458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).