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

C64H38N8 — CID 156679481

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

2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 156679481) has the molecular formula C64H38N8 and a molecular weight of 919.06 g/mol. Its IUPAC name is 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 156679481
• Molecular Formula: C64H38N8
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.32
• IUPAC Name: 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccnc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21
• InChI: InChI=1S/C64H38N8/c1-66-54-26-13-10-23-48(54)44-31-34-58-52(38-44)50-25-12-15-28-56(50)72(58)60-29-16-36-67-61(60)53-39-45(64-69-62(41-17-4-2-5-18-41)68-63(70-64)42-19-6-3-7-20-42)32-35-59(53)71-55-27-14-11-24-49(55)51-37-43(30-33-57(51)71)47-22-9-8-21-46(47)40-65/h2-39H
• InChIKey: UDSDNHVMKQFCOI-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 89.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	15.89
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-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile (CID 156679481) is 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccnc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21.

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

The InChIKey is UDSDNHVMKQFCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N8/c1-66-54-26-13-10-23-48(54)44-31-34-58-52(38-44)50-25-12-15-28-56(50)72(58)60-29-16-36-67-61(60)53-39-45(64-69-62(41-17-4-2-5-18-41)68-63(70-64)42-19-6-3-7-20-42)32-35-59(53)71-55-27-14-11-24-49(55)51-37-43(30-33-57(51)71)47-22-9-8-21-46(47)40-65/h2-39H.

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

2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 919.06 g/mol, XLogP of 15.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 156679481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).