4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile

C21H19N — CID 175508483

IUPAC4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCC1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C21H19N/c1-2-21(20-6-4-3-5-7-20)14-12-19(13-15-21)18-10-8-17(16-22)9-11-18/h3-14H,2,15H2,1H3
InChIKeyLCLVNUFEFDLSQR-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.25
Rot. Bonds3

About 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile

4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 175508483) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID175508483
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCC1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C21H19N/c1-2-21(20-6-4-3-5-7-20)14-12-19(13-15-21)18-10-8-17(16-22)9-11-18/h3-14H,2,15H2,1H3
InChIKeyLCLVNUFEFDLSQR-UHFFFAOYSA-N
XLogP5.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
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(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(1,1'-Biphenyl)-4-carbonitrile
CID 18021
Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
CID 74681
(4-tert-Butylphenyl)acetonitrile
CID 76784
alpha-(Diphenylmethylene)benzeneacetonitrile
CID 22743
(1,1'-Biphenyl)-2-carbonitrile
CID 141162
4-Cyanostilbene
CID 5375774

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile (CID 175508483) is 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile is CCC1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1.
What is the InChIKey of 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is LCLVNUFEFDLSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-2-21(20-6-4-3-5-7-20)14-12-19(13-15-21)18-10-8-17(16-22)9-11-18/h3-14H,2,15H2,1H3.
What are the key properties of 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 175508483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).