4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile

C22H19N — CID 67941375

IUPAC4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile
SMILESC=CCC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C22H19N/c1-2-14-22(17-23)15-12-21(13-16-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-13,15H,1,14,16H2
InChIKeyFAXQMMFWZJEESO-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.78
Rot. Bonds4

About 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile

4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 67941375) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID67941375
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile
SMILESC=CCC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C22H19N/c1-2-14-22(17-23)15-12-21(13-16-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-13,15H,1,14,16H2
InChIKeyFAXQMMFWZJEESO-UHFFFAOYSA-N
XLogP5.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile (CID 67941375) is 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile is C=CCC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1.
What is the InChIKey of 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is FAXQMMFWZJEESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N/c1-2-14-22(17-23)15-12-21(13-16-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-13,15H,1,14,16H2.
What are the key properties of 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile?
4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-1-prop-2-enylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 67941375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).