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

C66H38N8 — CID 154603206

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

3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 154603206) has the molecular formula C66H38N8 and a molecular weight of 943.09 g/mol. Its IUPAC name is 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 154603206
• Molecular Formula: C66H38N8
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.32
• IUPAC Name: 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21
• InChI: InChI=1S/C66H38N8/c1-69-57-25-13-10-22-50(57)46-30-34-62-55(38-46)52-24-12-14-26-58(52)73(62)60-32-28-42(40-67)36-53(60)56-39-47(66-71-64(43-16-4-2-5-17-43)70-65(72-66)44-18-6-3-7-19-44)31-35-63(56)74-59-27-15-11-23-51(59)54-37-45(29-33-61(54)74)49-21-9-8-20-48(49)41-68/h2-39H
• InChIKey: SMOQYJJOLOMETD-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 100.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	16.36
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 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 154603206) is 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21.

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

The InChIKey is SMOQYJJOLOMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8/c1-69-57-25-13-10-22-50(57)46-30-34-62-55(38-46)52-24-12-14-26-58(52)73(62)60-32-28-42(40-67)36-53(60)56-39-47(66-71-64(43-16-4-2-5-17-43)70-65(72-66)44-18-6-3-7-19-44)31-35-63(56)74-59-27-15-11-23-51(59)54-37-45(29-33-61(54)74)49-21-9-8-20-48(49)41-68/h2-39H.

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

3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 943.09 g/mol, XLogP of 16.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 154603206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).