2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile

C65H39N7 — CID 155628167

About 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile

2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile (PubChem CID 155628167) has the molecular formula C65H39N7 and a molecular weight of 918.08 g/mol. Its IUPAC name is 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
• PubChem CID: 155628167
• Molecular Formula: C65H39N7
• Molecular Weight: 918.08 g/mol
• Exact Mass: 917.33
• IUPAC Name: 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c3ccc(-c4ccccc4C#N)cc3n(-c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C65H39N7/c1-67-56-29-15-13-26-50(56)46-33-36-53-52-35-32-45(49-25-12-11-22-47(49)41-66)39-60(52)72(61(53)40-46)58-37-34-44(51-28-17-31-59-62(51)54-27-14-16-30-57(54)71(59)48-23-9-4-10-24-48)38-55(58)65-69-63(42-18-5-2-6-19-42)68-64(70-65)43-20-7-3-8-21-43/h2-40H
• InChIKey: GBLYHJUGQKABEK-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.08
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

The IUPAC name of 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile (CID 155628167) is 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile.

What is the SMILES notation for 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

The canonical SMILES for 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c3ccc(-c4ccccc4C#N)cc3n(-c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

The InChIKey is GBLYHJUGQKABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N7/c1-67-56-29-15-13-26-50(56)46-33-36-53-52-35-32-45(49-25-12-11-22-47(49)41-66)39-60(52)72(61(53)40-46)58-37-34-44(51-28-17-31-59-62(51)54-27-14-16-30-57(54)71(59)48-23-9-4-10-24-48)38-55(58)65-69-63(42-18-5-2-6-19-42)68-64(70-65)43-20-7-3-8-21-43/h2-40H.

What are the key properties of 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile has a molecular weight of 918.08 g/mol, XLogP of 16.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile is sourced from PubChem (CID 155628167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).