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

C66H38N8 — CID 154603143

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

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 154603143) has the molecular formula C66H38N8 and a molecular weight of 943.09 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 154603143
• Molecular Formula: C66H38N8
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.32
• IUPAC Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccccc3c3cc(-c4cccc([N+]#[C-])c4)ccc32)c1
• InChI: InChI=1S/C66H38N8/c1-68-50-21-13-19-45(36-50)47-29-33-60-56(38-47)52-23-9-11-25-58(52)73(60)62-35-42(41-67)27-31-54(62)55-32-28-49(66-71-64(43-15-5-3-6-16-43)70-65(72-66)44-17-7-4-8-18-44)40-63(55)74-59-26-12-10-24-53(59)57-39-48(30-34-61(57)74)46-20-14-22-51(37-46)69-2/h3-40H
• InChIKey: FOMYTDHUURVODI-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 81.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	17.04
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 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 154603143) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccccc3c3cc(-c4cccc([N+]#[C-])c4)ccc32)c1.

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

The InChIKey is FOMYTDHUURVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8/c1-68-50-21-13-19-45(36-50)47-29-33-60-56(38-47)52-23-9-11-25-58(52)73(60)62-35-42(41-67)27-31-54(62)55-32-28-49(66-71-64(43-15-5-3-6-16-43)70-65(72-66)44-17-7-4-8-18-44)40-63(55)74-59-26-12-10-24-53(59)57-39-48(30-34-61(57)74)46-20-14-22-51(37-46)69-2/h3-40H.

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

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 943.09 g/mol, XLogP of 17.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 154603143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).