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

C65H39N7 — CID 155628103

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile (PubChem CID 155628103) has the molecular formula C65H39N7 and a molecular weight of 918.08 g/mol. Its IUPAC name is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile
• PubChem CID: 155628103
• Molecular Formula: C65H39N7
• Molecular Weight: 918.08 g/mol
• Exact Mass: 917.33
• IUPAC Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C65H39N7/c1-67-50-23-14-22-46(37-50)48-31-34-54-53-33-30-47(45-21-13-16-42(36-45)41-66)39-60(53)72(61(54)40-48)58-35-32-49(52-27-15-29-59-62(52)55-26-11-12-28-57(55)71(59)51-24-9-4-10-25-51)38-56(58)65-69-63(43-17-5-2-6-18-43)68-64(70-65)44-19-7-3-8-20-44/h2-40H
• InChIKey: FTBRTKAMILEZHF-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 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile?

The IUPAC name of 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile (CID 155628103) is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

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

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

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-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 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile is sourced from PubChem (CID 155628103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).