1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile

C31H43N — CID 70354609

IUPAC1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1cc(C2CCC(C#N)(CCCC)CC2)ccc1-c1ccccc1
InChIInChI=1S/C31H43N/c1-3-5-7-8-9-11-16-29-24-28(17-18-30(29)27-14-12-10-13-15-27)26-19-22-31(25-32,23-20-26)21-6-4-2/h10,12-15,17-18,24,26H,3-9,11,16,19-23H2,1-2H3
InChIKeyOMCRTLRSCNJBBW-UHFFFAOYSA-N
MW429.69 g/mol
LogP9.61
Rot. Bonds12

About 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile

1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile (PubChem CID 70354609) has the molecular formula C31H43N and a molecular weight of 429.69 g/mol. Its IUPAC name is 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile
PubChem CID70354609
Molecular FormulaC31H43N
Molecular Weight429.69 g/mol
Exact Mass429.34
IUPAC Name1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1cc(C2CCC(C#N)(CCCC)CC2)ccc1-c1ccccc1
InChIInChI=1S/C31H43N/c1-3-5-7-8-9-11-16-29-24-28(17-18-30(29)27-14-12-10-13-15-27)26-19-22-31(25-32,23-20-26)21-6-4-2/h10,12-15,17-18,24,26H,3-9,11,16,19-23H2,1-2H3
InChIKeyOMCRTLRSCNJBBW-UHFFFAOYSA-N
XLogP9.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 59.61
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-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile (CID 70354609) is 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile is CCCCCCCCc1cc(C2CCC(C#N)(CCCC)CC2)ccc1-c1ccccc1.
What is the InChIKey of 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is OMCRTLRSCNJBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N/c1-3-5-7-8-9-11-16-29-24-28(17-18-30(29)27-14-12-10-13-15-27)26-19-22-31(25-32,23-20-26)21-6-4-2/h10,12-15,17-18,24,26H,3-9,11,16,19-23H2,1-2H3.
What are the key properties of 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile?
1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 429.69 g/mol, XLogP of 9.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 70354609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).