2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C43H22N8 — CID 155645615

About 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile

2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 155645615) has the molecular formula C43H22N8 and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155645615
• Molecular Formula: C43H22N8
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.20
• IUPAC Name: 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1cccc2c3cccc(-c4c(C#N)cccc4C#N)c3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12
• InChI: InChI=1S/C43H22N8/c1-47-36-23-9-18-31(26-46)38(36)35-22-11-20-33-32-19-10-21-34(37-29(24-44)16-8-17-30(37)25-45)39(32)51(40(33)35)43-49-41(27-12-4-2-5-13-27)48-42(50-43)28-14-6-3-7-15-28/h2-23H
• InChIKey: CQLMADZDVVNSLT-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 119.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 155645615) is 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cccc2c3cccc(-c4c(C#N)cccc4C#N)c3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12.

What is the InChIKey of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The InChIKey is CQLMADZDVVNSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H22N8/c1-47-36-23-9-18-31(26-46)38(36)35-22-11-20-33-32-19-10-21-34(37-29(24-44)16-8-17-30(37)25-45)39(32)51(40(33)35)43-49-41(27-12-4-2-5-13-27)48-42(50-43)28-14-6-3-7-15-28/h2-23H.

What are the key properties of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 650.71 g/mol, XLogP of 9.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155645615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).