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

C100H58N12 — CID 162500584

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

3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 162500584) has the molecular formula C100H58N12 and a molecular weight of 1427.65 g/mol. Its IUPAC name is 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 162500584
• Molecular Formula: C100H58N12
• Molecular Weight: 1427.65 g/mol
• Exact Mass: 1426.49
• IUPAC Name: 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc([N+]#[C-])c4)ccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccc(-c7cccc(C#N)c7)cc6c6cc(-c7cccc(C#N)c7)ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C100H58N12/c1-103-81-36-18-34-73(53-81)77-40-46-91-85(57-77)86-58-78(74-35-19-37-82(54-74)104-2)41-47-92(86)112(91)94-49-43-80(60-88(94)100-109-97(67-26-11-5-12-27-67)106-98(110-100)68-28-13-6-14-29-68)72-33-17-32-71(52-72)79-42-48-93(87(59-79)99-107-95(65-22-7-3-8-23-65)105-96(108-99)66-24-9-4-10-25-66)111-89-44-38-75(69-30-15-20-63(50-69)61-101)55-83(89)84-56-76(39-45-90(84)111)70-31-16-21-64(51-70)62-102/h3-60H
• InChIKey: HLCYYJYKKMUEKW-UHFFFAOYSA-N
• XLogP: 25.10
• TPSA: 143.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1427.65
LogP ≤ 5	25.10
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 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (CID 162500584) is 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc([N+]#[C-])c4)ccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccc(-c7cccc(C#N)c7)cc6c6cc(-c7cccc(C#N)c7)ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is HLCYYJYKKMUEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H58N12/c1-103-81-36-18-34-73(53-81)77-40-46-91-85(57-77)86-58-78(74-35-19-37-82(54-74)104-2)41-47-92(86)112(91)94-49-43-80(60-88(94)100-109-97(67-26-11-5-12-27-67)106-98(110-100)68-28-13-6-14-29-68)72-33-17-32-71(52-72)79-42-48-93(87(59-79)99-107-95(65-22-7-3-8-23-65)105-96(108-99)66-24-9-4-10-25-66)111-89-44-38-75(69-30-15-20-63(50-69)61-101)55-83(89)84-56-76(39-45-90(84)111)70-31-16-21-64(51-70)62-102/h3-60H.

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

3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1427.65 g/mol, XLogP of 25.10, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 162500584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).