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

C59H35N7 — CID 155656793

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

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 155656793) has the molecular formula C59H35N7 and a molecular weight of 841.98 g/mol. Its IUPAC name is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
• PubChem CID: 155656793
• Molecular Formula: C59H35N7
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.30
• IUPAC Name: 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1
• InChI: InChI=1S/C59H35N7/c1-61-44-31-29-40(30-32-44)49-34-43(59-63-57(41-15-5-2-6-16-41)62-58(64-59)42-17-7-3-8-18-42)33-48(39-27-25-38(37-60)26-28-39)56(49)66-53-24-14-12-22-47(53)51-35-50-46-21-11-13-23-52(46)65(54(50)36-55(51)66)45-19-9-4-10-20-45/h2-36H
• InChIKey: AHXJYEKWEGXYEQ-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	14.82
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-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile?

The IUPAC name of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile (CID 155656793) is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile.

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

The canonical SMILES for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1.

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

The InChIKey is AHXJYEKWEGXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N7/c1-61-44-31-29-40(30-32-44)49-34-43(59-63-57(41-15-5-2-6-16-41)62-58(64-59)42-17-7-3-8-18-42)33-48(39-27-25-38(37-60)26-28-39)56(49)66-53-24-14-12-22-47(53)51-35-50-46-21-11-13-23-52(46)65(54(50)36-55(51)66)45-19-9-4-10-20-45/h2-36H.

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

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 841.98 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 155656793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).