4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile

C30H41N — CID 139882403

IUPAC4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(C#N)CC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C30H41N/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)30(22-31)21-23(3)5-2/h13-20,23-25,30H,4-12,21H2,1-3H3
InChIKeyWKTHERAZACELHQ-UHFFFAOYSA-N
MW415.67 g/mol
LogP9.25
Rot. Bonds10

About 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile

4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile (PubChem CID 139882403) has the molecular formula C30H41N and a molecular weight of 415.67 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile.

Molecular Properties

Compound Name4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile
PubChem CID139882403
Molecular FormulaC30H41N
Molecular Weight415.67 g/mol
Exact Mass415.32
IUPAC Name4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(C#N)CC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C30H41N/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)30(22-31)21-23(3)5-2/h13-20,23-25,30H,4-12,21H2,1-3H3
InChIKeyWKTHERAZACELHQ-UHFFFAOYSA-N
XLogP9.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 59.25
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-(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
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180
1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
CID 20538355
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile?
The IUPAC name of 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile (CID 139882403) is 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile.
What is the SMILES notation for 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile?
The canonical SMILES for 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile is CCCCCC1CCC(c2ccc(-c3ccc(C(C#N)CC(C)CC)cc3)cc2)CC1.
What is the InChIKey of 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile?
The InChIKey is WKTHERAZACELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)30(22-31)21-23(3)5-2/h13-20,23-25,30H,4-12,21H2,1-3H3.
What are the key properties of 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile?
4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile has a molecular weight of 415.67 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile is sourced from PubChem (CID 139882403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).