3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile

C22H27N — CID 174939368

IUPAC3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile
SMILESCC(C)(C)C1=CC(=Cc2cccc(C#N)c2)C=C(C(C)(C)C)C1
InChIInChI=1S/C22H27N/c1-21(2,3)19-12-18(13-20(14-19)22(4,5)6)11-16-8-7-9-17(10-16)15-23/h7-13H,14H2,1-6H3
InChIKeyJSQMBDJEOYWIEY-UHFFFAOYSA-N
MW305.47 g/mol
LogP6.29
Rot. Bonds1

About 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile

3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile (PubChem CID 174939368) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile
PubChem CID174939368
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile
SMILESCC(C)(C)C1=CC(=Cc2cccc(C#N)c2)C=C(C(C)(C)C)C1
InChIInChI=1S/C22H27N/c1-21(2,3)19-12-18(13-20(14-19)22(4,5)6)11-16-8-7-9-17(10-16)15-23/h7-13H,14H2,1-6H3
InChIKeyJSQMBDJEOYWIEY-UHFFFAOYSA-N
XLogP6.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(fluoren-9-ylidenemethyl)benzonitrile
CID 86158959
3-[(2-oxocyclohexylidene)methyl]benzonitrile
CID 69381187
N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide
CID 67055380
3-deuteriocarbonylbenzonitrile
CID 11062427
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
3-but-1-enylbenzonitrile
CID 66844628
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
CID 125469032
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-formylbenzonitrile;propanal
CID 174810300
3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 52800122

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile?
The IUPAC name of 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile (CID 174939368) is 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile.
What is the SMILES notation for 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile?
The canonical SMILES for 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile is CC(C)(C)C1=CC(=Cc2cccc(C#N)c2)C=C(C(C)(C)C)C1.
What is the InChIKey of 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile?
The InChIKey is JSQMBDJEOYWIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-21(2,3)19-12-18(13-20(14-19)22(4,5)6)11-16-8-7-9-17(10-16)15-23/h7-13H,14H2,1-6H3.
What are the key properties of 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile?
3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile has a molecular weight of 305.47 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butylcyclohexa-2,5-dien-1-ylidene)methyl]benzonitrile is sourced from PubChem (CID 174939368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).