1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile

C34H47N — CID 18643180

IUPAC1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(C#N)(CCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H47N/c1-3-5-7-8-27-9-11-28(12-10-27)29-13-15-30(16-14-29)31-17-19-32(20-18-31)33-21-24-34(26-35,25-22-33)23-6-4-2/h13-20,27-28,33H,3-12,21-25H2,1-2H3
InChIKeyANHRAISNKIZESD-UHFFFAOYSA-N
MW469.76 g/mol
LogP10.57
Rot. Bonds10

About 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile

1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile (PubChem CID 18643180) has the molecular formula C34H47N and a molecular weight of 469.76 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
PubChem CID18643180
Molecular FormulaC34H47N
Molecular Weight469.76 g/mol
Exact Mass469.37
IUPAC Name1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(C#N)(CCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H47N/c1-3-5-7-8-27-9-11-28(12-10-27)29-13-15-30(16-14-29)31-17-19-32(20-18-31)33-21-24-34(26-35,25-22-33)23-6-4-2/h13-20,27-28,33H,3-12,21-25H2,1-2H3
InChIKeyANHRAISNKIZESD-UHFFFAOYSA-N
XLogP10.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 510.57
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-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
CID 18650665
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
4-methyl-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hexanenitrile
CID 139882403

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile (CID 18643180) is 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile is CCCCCC1CCC(c2ccc(-c3ccc(C4CCC(C#N)(CCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile?
The InChIKey is ANHRAISNKIZESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N/c1-3-5-7-8-27-9-11-28(12-10-27)29-13-15-30(16-14-29)31-17-19-32(20-18-31)33-21-24-34(26-35,25-22-33)23-6-4-2/h13-20,27-28,33H,3-12,21-25H2,1-2H3.
What are the key properties of 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile?
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile has a molecular weight of 469.76 g/mol, XLogP of 10.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18643180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).