1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile

C30H41N — CID 172853869

IUPAC1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCC(c2cc(CCC)ccc2-c2ccccc2)CC1
InChIInChI=1S/C30H41N/c1-3-5-6-7-8-12-20-30(24-31)21-18-27(19-22-30)29-23-25(13-4-2)16-17-28(29)26-14-10-9-11-15-26/h9-11,14-17,23,27H,3-8,12-13,18-22H2,1-2H3
InChIKeyYKXHGBFKGMCRSH-UHFFFAOYSA-N
MW415.67 g/mol
LogP9.22
Rot. Bonds11

About 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile

1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile (PubChem CID 172853869) has the molecular formula C30H41N and a molecular weight of 415.67 g/mol. Its IUPAC name is 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile
PubChem CID172853869
Molecular FormulaC30H41N
Molecular Weight415.67 g/mol
Exact Mass415.32
IUPAC Name1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCC(c2cc(CCC)ccc2-c2ccccc2)CC1
InChIInChI=1S/C30H41N/c1-3-5-6-7-8-12-20-30(24-31)21-18-27(19-22-30)29-23-25(13-4-2)16-17-28(29)26-14-10-9-11-15-26/h9-11,14-17,23,27H,3-8,12-13,18-22H2,1-2H3
InChIKeyYKXHGBFKGMCRSH-UHFFFAOYSA-N
XLogP9.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 59.22
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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Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile (CID 172853869) is 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile is CCCCCCCCC1(C#N)CCC(c2cc(CCC)ccc2-c2ccccc2)CC1.
What is the InChIKey of 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is YKXHGBFKGMCRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N/c1-3-5-6-7-8-12-20-30(24-31)21-18-27(19-22-30)29-23-25(13-4-2)16-17-28(29)26-14-10-9-11-15-26/h9-11,14-17,23,27H,3-8,12-13,18-22H2,1-2H3.
What are the key properties of 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile?
1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 415.67 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 172853869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).