4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile

C44H30N4 — CID 155085738

About 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile

4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile (PubChem CID 155085738) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile
• PubChem CID: 155085738
• Molecular Formula: C44H30N4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.25
• IUPAC Name: 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile
• SMILES: C/C=C(C(=C/C)\c1c(-n2c3ccccc3c3ccccc32)ccc(C#N)c1C#N)/c1cccc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C44H30N4/c1-3-32(29-14-13-15-31(26-29)47-39-20-9-5-16-34(39)35-17-6-10-21-40(35)47)33(4-2)44-38(28-46)30(27-45)24-25-43(44)48-41-22-11-7-18-36(41)37-19-8-12-23-42(37)48/h3-26H,1-2H3/b32-3-,33-4+
• InChIKey: AHEVBYZNFAURNJ-CZWOGYFTSA-N
• XLogP: 11.13
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile (CID 155085738) is 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile is C/C=C(C(=C/C)\c1c(-n2c3ccccc3c3ccccc32)ccc(C#N)c1C#N)/c1cccc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile?

The InChIKey is AHEVBYZNFAURNJ-CZWOGYFTSA-N. The full InChI is InChI=1S/C44H30N4/c1-3-32(29-14-13-15-31(26-29)47-39-20-9-5-16-34(39)35-17-6-10-21-40(35)47)33(4-2)44-38(28-46)30(27-45)24-25-43(44)48-41-22-11-7-18-36(41)37-19-8-12-23-42(37)48/h3-26H,1-2H3/b32-3-,33-4+.

What are the key properties of 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile?

4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile has a molecular weight of 614.75 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 155085738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).