6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile

C24H30N2 — CID 139631031

IUPAC6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(C#N)cn3)cc2)CC1
InChIInChI=1S/C24H30N2/c1-2-3-4-5-6-19-7-10-21(11-8-19)22-12-14-23(15-13-22)24-16-9-20(17-25)18-26-24/h9,12-16,18-19,21H,2-8,10-11H2,1H3
InChIKeyVOQWQAPXORZGJS-UHFFFAOYSA-N
MW346.52 g/mol
LogP6.86
Rot. Bonds7

About 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile

6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile (PubChem CID 139631031) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
PubChem CID139631031
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(C#N)cn3)cc2)CC1
InChIInChI=1S/C24H30N2/c1-2-3-4-5-6-19-7-10-21(11-8-19)22-12-14-23(15-13-22)24-16-9-20(17-25)18-26-24/h9,12-16,18-19,21H,2-8,10-11H2,1H3
InChIKeyVOQWQAPXORZGJS-UHFFFAOYSA-N
XLogP6.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 139601512
3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile
CID 139606843
5-(methylsulfanylmethyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyridine
CID 5031623
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492850
6-[4-(4-butylcyclohexyl)cyclohexyl]pyridine-3-carbonitrile
CID 139631047
4-(5-cyclopropyl-2-pyridinyl)benzonitrile
CID 138566548

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile (CID 139631031) is 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile is CCCCCCC1CCC(c2ccc(-c3ccc(C#N)cn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is VOQWQAPXORZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-2-3-4-5-6-19-7-10-21(11-8-19)22-12-14-23(15-13-22)24-16-9-20(17-25)18-26-24/h9,12-16,18-19,21H,2-8,10-11H2,1H3.
What are the key properties of 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile?
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 346.52 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139631031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).