4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile

C26H34N2 — CID 54259346

IUPAC4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
SMILESN#CC=CC1CCC(CCCCC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H34N2/c27-19-3-6-23-9-7-21(8-10-23)4-1-2-5-22-11-15-25(16-12-22)26-17-13-24(20-28)14-18-26/h3,6,13-14,17-18,21-23,25H,1-2,4-5,7-12,15-16H2
InChIKeyRCJHQYJHNAASND-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.28
Rot. Bonds7

About 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile

4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile (PubChem CID 54259346) has the molecular formula C26H34N2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
PubChem CID54259346
Molecular FormulaC26H34N2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
SMILESN#CC=CC1CCC(CCCCC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H34N2/c27-19-3-6-23-9-7-21(8-10-23)4-1-2-5-22-11-15-25(16-12-22)26-17-13-24(20-28)14-18-26/h3,6,13-14,17-18,21-23,25H,1-2,4-5,7-12,15-16H2
InChIKeyRCJHQYJHNAASND-UHFFFAOYSA-N
XLogP7.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
CID 54518857
(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613483
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 19613827

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile (CID 54259346) is 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile is N#CC=CC1CCC(CCCCC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile?
The InChIKey is RCJHQYJHNAASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2/c27-19-3-6-23-9-7-21(8-10-23)4-1-2-5-22-11-15-25(16-12-22)26-17-13-24(20-28)14-18-26/h3,6,13-14,17-18,21-23,25H,1-2,4-5,7-12,15-16H2.
What are the key properties of 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile?
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile has a molecular weight of 374.57 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54259346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).