1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile

C30H41N — CID 18643132

IUPAC1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C#N)(c2ccc(-c3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C30H41N/c1-3-5-7-8-9-11-26-20-22-30(24-31,23-21-26)29-18-16-28(17-19-29)27-14-12-25(13-15-27)10-6-4-2/h12-19,26H,3-11,20-23H2,1-2H3
InChIKeyGOMBPQZUNHVLQL-UHFFFAOYSA-N
MW415.67 g/mol
LogP9.01
Rot. Bonds11

About 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile

1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile (PubChem CID 18643132) has the molecular formula C30H41N and a molecular weight of 415.67 g/mol. Its IUPAC name is 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
PubChem CID18643132
Molecular FormulaC30H41N
Molecular Weight415.67 g/mol
Exact Mass415.32
IUPAC Name1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C#N)(c2ccc(-c3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C30H41N/c1-3-5-7-8-9-11-26-20-22-30(24-31,23-21-26)29-18-16-28(17-19-29)27-14-12-25(13-15-27)10-6-4-2/h12-19,26H,3-11,20-23H2,1-2H3
InChIKeyGOMBPQZUNHVLQL-UHFFFAOYSA-N
XLogP9.01
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 ≤ 59.01
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-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
4-heptyl-1-(2-propylpyrimidin-5-yl)cyclohexane-1-carbonitrile
CID 18596707
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
CID 18596758
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile (CID 18643132) is 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile is CCCCCCCC1CCC(C#N)(c2ccc(-c3ccc(CCCC)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile?
The InChIKey is GOMBPQZUNHVLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N/c1-3-5-7-8-9-11-26-20-22-30(24-31,23-21-26)29-18-16-28(17-19-29)27-14-12-25(13-15-27)10-6-4-2/h12-19,26H,3-11,20-23H2,1-2H3.
What are the key properties of 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile?
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile has a molecular weight of 415.67 g/mol, XLogP of 9.01, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18643132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).