4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile

C26H30N2 — CID 54122592

IUPAC4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
SMILESN#CC=CC=CC1CCC(C=CC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H30N2/c27-19-3-1-2-4-21-5-7-22(8-6-21)9-10-23-11-15-25(16-12-23)26-17-13-24(20-28)14-18-26/h1-4,9-10,13-14,17-18,21-23,25H,5-8,11-12,15-16H2
InChIKeyNOUBJUYEOLFEHW-UHFFFAOYSA-N
MW370.54 g/mol
LogP6.83
Rot. Bonds5

About 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile

4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile (PubChem CID 54122592) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
PubChem CID54122592
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
SMILESN#CC=CC=CC1CCC(C=CC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H30N2/c27-19-3-1-2-4-21-5-7-22(8-6-21)9-10-23-11-15-25(16-12-23)26-17-13-24(20-28)14-18-26/h1-4,9-10,13-14,17-18,21-23,25H,5-8,11-12,15-16H2
InChIKeyNOUBJUYEOLFEHW-UHFFFAOYSA-N
XLogP6.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 19613827
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613071
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile (CID 54122592) is 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile is N#CC=CC=CC1CCC(C=CC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile?
The InChIKey is NOUBJUYEOLFEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2/c27-19-3-1-2-4-21-5-7-22(8-6-21)9-10-23-11-15-25(16-12-23)26-17-13-24(20-28)14-18-26/h1-4,9-10,13-14,17-18,21-23,25H,5-8,11-12,15-16H2.
What are the key properties of 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile?
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile has a molecular weight of 370.54 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54122592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).