2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile

C38H25N3 — CID 144713821

About 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile

2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 144713821) has the molecular formula C38H25N3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile
• PubChem CID: 144713821
• Molecular Formula: C38H25N3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile
• SMILES: C=C/C=C(\C=C)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C38H25N3/c1-3-15-26(4-2)35-31(24-39)38(41-33-22-13-11-20-29(33)30-21-12-14-23-34(30)41)32(25-40)36(27-16-7-5-8-17-27)37(35)28-18-9-6-10-19-28/h3-23H,1-2H2/b26-15+
• InChIKey: JNIDSAIVEBRMRO-CVKSISIWSA-N
• XLogP: 9.62
• TPSA: 52.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile?

The IUPAC name of 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile (CID 144713821) is 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile is C=C/C=C(\C=C)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile?

The InChIKey is JNIDSAIVEBRMRO-CVKSISIWSA-N. The full InChI is InChI=1S/C38H25N3/c1-3-15-26(4-2)35-31(24-39)38(41-33-22-13-11-20-29(33)30-21-12-14-23-34(30)41)32(25-40)36(27-16-7-5-8-17-27)37(35)28-18-9-6-10-19-28/h3-23H,1-2H2/b26-15+.

What are the key properties of 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile?

2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 523.64 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-4-[(3E)-hexa-1,3,5-trien-3-yl]-5,6-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 144713821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).