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

C66H38N8 — CID 154603260

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

4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 154603260) has the molecular formula C66H38N8 and a molecular weight of 943.09 g/mol. Its IUPAC name is 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 154603260
• Molecular Formula: C66H38N8
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.32
• IUPAC Name: 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C66H38N8/c1-69-51-21-13-20-47(36-51)49-28-32-62-56(38-49)53-23-9-11-25-59(53)74(62)63-33-29-50(66-71-64(44-15-4-2-5-16-44)70-65(72-66)45-17-6-3-7-18-45)39-57(63)54-35-43(41-68)26-30-60(54)73-58-24-10-8-22-52(58)55-37-48(27-31-61(55)73)46-19-12-14-42(34-46)40-67/h2-39H
• InChIKey: VMWIVUXRHSKFLZ-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 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile (CID 154603260) is 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile.

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

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

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

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

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

4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]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 4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 154603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).