4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile

C27H19N3O — CID 90775837

IUPAC4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(N(C3=CCCC=C3)c3ccc(C=O)cc3)cc2)cc1C#N
InChIInChI=1S/C27H19N3O/c28-17-23-9-8-22(16-24(23)18-29)21-10-14-27(15-11-21)30(25-4-2-1-3-5-25)26-12-6-20(19-31)7-13-26/h2,4-16,19H,1,3H2
InChIKeyVWNLIVKIRXODCD-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.28
Rot. Bonds5

About 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile

4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile (PubChem CID 90775837) has the molecular formula C27H19N3O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile
PubChem CID90775837
Molecular FormulaC27H19N3O
Molecular Weight401.47 g/mol
Exact Mass401.15
IUPAC Name4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(N(C3=CCCC=C3)c3ccc(C=O)cc3)cc2)cc1C#N
InChIInChI=1S/C27H19N3O/c28-17-23-9-8-22(16-24(23)18-29)21-10-14-27(15-11-21)30(25-4-2-1-3-5-25)26-12-6-20(19-31)7-13-26/h2,4-16,19H,1,3H2
InChIKeyVWNLIVKIRXODCD-UHFFFAOYSA-N
XLogP6.28
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile (CID 90775837) is 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2ccc(N(C3=CCCC=C3)c3ccc(C=O)cc3)cc2)cc1C#N.
What is the InChIKey of 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is VWNLIVKIRXODCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O/c28-17-23-9-8-22(16-24(23)18-29)21-10-14-27(15-11-21)30(25-4-2-1-3-5-25)26-12-6-20(19-31)7-13-26/h2,4-16,19H,1,3H2.
What are the key properties of 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile?
4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 401.47 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-cyclohexa-1,5-dien-1-yl-4-formylanilino)phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 90775837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).