5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile

C54H38N4 — CID 101239718

About 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile

5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile (PubChem CID 101239718) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile
• PubChem CID: 101239718
• Molecular Formula: C54H38N4
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.31
• IUPAC Name: 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile
• SMILES: N#Cc1cc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c2)ccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C54H38N4/c55-39-47-37-45(31-29-43(47)27-21-41-23-33-53(34-24-41)57(49-13-5-1-6-14-49)50-15-7-2-8-16-50)46-32-30-44(48(38-46)40-56)28-22-42-25-35-54(36-26-42)58(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-38H/b27-21+,28-22+
• InChIKey: UYTLIIXOGMGHCX-GPAWKIAZSA-N
• XLogP: 14.38
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile?

The IUPAC name of 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile (CID 101239718) is 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile.

What is the SMILES notation for 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile?

The canonical SMILES for 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile is N#Cc1cc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c2)ccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile?

The InChIKey is UYTLIIXOGMGHCX-GPAWKIAZSA-N. The full InChI is InChI=1S/C54H38N4/c55-39-47-37-45(31-29-43(47)27-21-41-23-33-53(34-24-41)57(49-13-5-1-6-14-49)50-15-7-2-8-16-50)46-32-30-44(48(38-46)40-56)28-22-42-25-35-54(36-26-42)58(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-38H/b27-21+,28-22+.

What are the key properties of 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile?

5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile has a molecular weight of 742.93 g/mol, XLogP of 14.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 101239718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).