2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile

C46H24N6 — CID 155645644

About 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile

2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 155645644) has the molecular formula C46H24N6 and a molecular weight of 660.74 g/mol. Its IUPAC name is 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155645644
• Molecular Formula: C46H24N6
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.21
• IUPAC Name: 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1ccc(-c3c(C#N)cccc3C#N)cc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C46H24N6/c1-50-39-17-8-12-32(28-49)45(39)37-16-9-19-42-46(37)36-22-20-29(44-30(26-47)10-7-11-31(44)27-48)24-43(36)52(42)34-21-23-41-38(25-34)35-15-5-6-18-40(35)51(41)33-13-3-2-4-14-33/h2-25H
• InChIKey: FECZNWZKVRRARN-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 85.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 155645644) is 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1ccc(-c3c(C#N)cccc3C#N)cc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is FECZNWZKVRRARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6/c1-50-39-17-8-12-32(28-49)45(39)37-16-9-19-42-46(37)36-22-20-29(44-30(26-47)10-7-11-31(44)27-48)24-43(36)52(42)34-21-23-41-38(25-34)35-15-5-6-18-40(35)51(41)33-13-3-2-4-14-33/h2-25H.

What are the key properties of 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 660.74 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155645644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).