1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile

C29H45N — CID 18643204

IUPAC1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(c2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C29H45N/c1-3-5-6-7-8-20-29(23-30)21-18-28(19-22-29)27-16-14-26(15-17-27)25-12-10-24(9-4-2)11-13-25/h14-17,24-25,28H,3-13,18-22H2,1-2H3
InChIKeyBNJKFQONPWIENH-UHFFFAOYSA-N
MW407.69 g/mol
LogP9.29
Rot. Bonds10

About 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile

1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 18643204) has the molecular formula C29H45N and a molecular weight of 407.69 g/mol. Its IUPAC name is 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID18643204
Molecular FormulaC29H45N
Molecular Weight407.69 g/mol
Exact Mass407.36
IUPAC Name1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(c2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C29H45N/c1-3-5-6-7-8-20-29(23-30)21-18-28(19-22-29)27-16-14-26(15-17-27)25-12-10-24(9-4-2)11-13-25/h14-17,24-25,28H,3-13,18-22H2,1-2H3
InChIKeyBNJKFQONPWIENH-UHFFFAOYSA-N
XLogP9.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.69
LogP ≤ 59.29
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-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
CID 18650665
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile (CID 18643204) is 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(c2ccc(C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is BNJKFQONPWIENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N/c1-3-5-6-7-8-20-29(23-30)21-18-28(19-22-29)27-16-14-26(15-17-27)25-12-10-24(9-4-2)11-13-25/h14-17,24-25,28H,3-13,18-22H2,1-2H3.
What are the key properties of 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile?
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 407.69 g/mol, XLogP of 9.29, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18643204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).