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

C86H52N10 — CID 162500642

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

4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 162500642) has the molecular formula C86H52N10 and a molecular weight of 1225.43 g/mol. Its IUPAC name is 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 162500642
• Molecular Formula: C86H52N10
• Molecular Weight: 1225.43 g/mol
• Exact Mass: 1224.44
• IUPAC Name: 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2-c2cccc(-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C86H52N10/c1-88-66-47-43-57(44-48-66)63-46-50-76-72(53-63)68-32-15-17-36-74(68)96(76)78-38-20-34-70(86-93-83(60-25-10-4-11-26-60)90-84(94-86)61-27-12-5-13-28-61)80(78)65-30-18-29-64(51-65)79-69(85-91-81(58-21-6-2-7-22-58)89-82(92-85)59-23-8-3-9-24-59)33-19-37-77(79)95-73-35-16-14-31-67(73)71-52-62(45-49-75(71)95)56-41-39-55(54-87)40-42-56/h2-53H
• InChIKey: LXVPRUAEJNGZAU-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 115.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.43
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 162500642) is 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2-c2cccc(-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2)cc1.

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

The InChIKey is LXVPRUAEJNGZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52N10/c1-88-66-47-43-57(44-48-66)63-46-50-76-72(53-63)68-32-15-17-36-74(68)96(76)78-38-20-34-70(86-93-83(60-25-10-4-11-26-60)90-84(94-86)61-27-12-5-13-28-61)80(78)65-30-18-29-64(51-65)79-69(85-91-81(58-21-6-2-7-22-58)89-82(92-85)59-23-8-3-9-24-59)33-19-37-77(79)95-73-35-16-14-31-67(73)71-52-62(45-49-75(71)95)56-41-39-55(54-87)40-42-56/h2-53H.

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

4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 1225.43 g/mol, XLogP of 21.34, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 162500642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).