4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile

C26H39N — CID 19099062

IUPAC4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
SMILESCCCCCC1CCC(CCC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H39N/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-16-25(17-13-23)26-18-14-24(20-27)15-19-26/h14-15,18-19,21-23,25H,2-13,16-17H2,1H3
InChIKeyHPYFCOOMGUPURW-UHFFFAOYSA-N
MW365.61 g/mol
LogP8.00
Rot. Bonds8

About 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile (PubChem CID 19099062) has the molecular formula C26H39N and a molecular weight of 365.61 g/mol. Its IUPAC name is 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
PubChem CID19099062
Molecular FormulaC26H39N
Molecular Weight365.61 g/mol
Exact Mass365.31
IUPAC Name4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
SMILESCCCCCC1CCC(CCC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H39N/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-16-25(17-13-23)26-18-14-24(20-27)15-19-26/h14-15,18-19,21-23,25H,2-13,16-17H2,1H3
InChIKeyHPYFCOOMGUPURW-UHFFFAOYSA-N
XLogP8.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 58.00
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-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
CID 157307991
CID 157307991
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile (CID 19099062) is 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile is CCCCCC1CCC(CCC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The InChIKey is HPYFCOOMGUPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-16-25(17-13-23)26-18-14-24(20-27)15-19-26/h14-15,18-19,21-23,25H,2-13,16-17H2,1H3.
What are the key properties of 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile has a molecular weight of 365.61 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19099062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).