9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile

C46H24N6 — CID 155081007

About 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile

9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile (PubChem CID 155081007) has the molecular formula C46H24N6 and a molecular weight of 660.74 g/mol. Its IUPAC name is 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 155081007
• Molecular Formula: C46H24N6
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.21
• IUPAC Name: 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1cc(-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2C#N)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C46H24N6/c47-25-29-13-17-45-40(21-29)41-22-30(26-48)14-18-46(41)51(45)35-20-31(27-49)19-33(24-35)36-16-15-32(23-34(36)28-50)37-7-1-4-10-42(37)52-43-11-5-2-8-38(43)39-9-3-6-12-44(39)52/h1-24H
• InChIKey: CYWQKWOUKOTTMH-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 105.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile (CID 155081007) is 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile is N#Cc1cc(-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2C#N)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is CYWQKWOUKOTTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6/c47-25-29-13-17-45-40(21-29)41-22-30(26-48)14-18-46(41)51(45)35-20-31(27-49)19-33(24-35)36-16-15-32(23-34(36)28-50)37-7-1-4-10-42(37)52-43-11-5-2-8-38(43)39-9-3-6-12-44(39)52/h1-24H.

What are the key properties of 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 660.74 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 155081007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).