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

C100H61N11 — CID 163731985

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

4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 163731985) has the molecular formula C100H61N11 and a molecular weight of 1416.66 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 163731985
• Molecular Formula: C100H61N11
• Molecular Weight: 1416.66 g/mol
• Exact Mass: 1415.51
• IUPAC Name: 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccc(-c7ccc(C#N)cc7)cc6c6cc(-c7ccc(C#N)cc7)ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C100H61N11/c1-63-26-32-66(33-27-63)76-40-48-89-83(55-76)86-58-79(69-38-46-82(103-2)47-39-69)43-51-92(86)110(89)93-52-44-80(59-87(93)99-106-95(70-16-7-3-8-17-70)104-96(107-99)71-18-9-4-10-19-71)74-24-15-25-75(54-74)81-45-53-94(88(60-81)100-108-97(72-20-11-5-12-21-72)105-98(109-100)73-22-13-6-14-23-73)111-90-49-41-77(67-34-28-64(61-101)29-35-67)56-84(90)85-57-78(42-50-91(85)111)68-36-30-65(62-102)31-37-68/h3-60H,1H3
• InChIKey: WWWAGVHNXJLOBJ-UHFFFAOYSA-N
• XLogP: 24.86
• TPSA: 139.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1416.66
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 163731985) is 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccc(-c7ccc(C#N)cc7)cc6c6cc(-c7ccc(C#N)cc7)ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is WWWAGVHNXJLOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H61N11/c1-63-26-32-66(33-27-63)76-40-48-89-83(55-76)86-58-79(69-38-46-82(103-2)47-39-69)43-51-92(86)110(89)93-52-44-80(59-87(93)99-106-95(70-16-7-3-8-17-70)104-96(107-99)71-18-9-4-10-19-71)74-24-15-25-75(54-74)81-45-53-94(88(60-81)100-108-97(72-20-11-5-12-21-72)105-98(109-100)73-22-13-6-14-23-73)111-90-49-41-77(67-34-28-64(61-101)29-35-67)56-84(90)85-57-78(42-50-91(85)111)68-36-30-65(62-102)31-37-68/h3-60H,1H3.

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

4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 1416.66 g/mol, XLogP of 24.86, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 163731985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).