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

C28H36N2 — CID 54518857

IUPAC4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
SMILESN#CC=CC=CC1CCC(C2CCC(CCCCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C28H36N2/c29-21-5-1-2-6-24-13-17-27(18-14-24)28-19-15-25(16-20-28)8-4-3-7-23-9-11-26(22-30)12-10-23/h1-2,5-6,9-12,24-25,27-28H,3-4,7-8,13-20H2
InChIKeyYOIMWSPDQHFZJI-UHFFFAOYSA-N
MW400.61 g/mol
LogP7.52
Rot. Bonds8

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

4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile (PubChem CID 54518857) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
PubChem CID54518857
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
SMILESN#CC=CC=CC1CCC(C2CCC(CCCCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C28H36N2/c29-21-5-1-2-6-24-13-17-27(18-14-24)28-19-15-25(16-20-28)8-4-3-7-23-9-11-26(22-30)12-10-23/h1-2,5-6,9-12,24-25,27-28H,3-4,7-8,13-20H2
InChIKeyYOIMWSPDQHFZJI-UHFFFAOYSA-N
XLogP7.52
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
CID 54309472
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54450686
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613546
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile (CID 54518857) is 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile is N#CC=CC=CC1CCC(C2CCC(CCCCc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile?
The InChIKey is YOIMWSPDQHFZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c29-21-5-1-2-6-24-13-17-27(18-14-24)28-19-15-25(16-20-28)8-4-3-7-23-9-11-26(22-30)12-10-23/h1-2,5-6,9-12,24-25,27-28H,3-4,7-8,13-20H2.
What are the key properties of 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile?
4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile has a molecular weight of 400.61 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile is sourced from PubChem (CID 54518857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).