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

C90H54N8 — CID 169035699

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

2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035699) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035699
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccccc2-c2nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4C#N)c3)nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4[N+]#[C-])c3)n2)c1
• InChI: InChI=1S/C90H54N8/c1-92-70-32-21-31-66(50-70)71-33-17-18-36-74(71)90-95-88(67-42-48-82(75(55-67)72-34-16-15-30-69(72)57-91)97-84-44-38-62(58-22-7-3-8-23-58)51-77(84)78-52-63(39-45-85(78)97)59-24-9-4-10-25-59)94-89(96-90)68-43-49-83(76(56-68)73-35-19-20-37-81(73)93-2)98-86-46-40-64(60-26-11-5-12-27-60)53-79(86)80-54-65(41-47-87(80)98)61-28-13-6-14-29-61/h3-56H
• InChIKey: FJIHWTIQMGKHIA-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 81.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.48
LogP ≤ 5	23.71
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 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035699) is 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccccc2-c2nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4C#N)c3)nc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4[N+]#[C-])c3)n2)c1.

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

The InChIKey is FJIHWTIQMGKHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N8/c1-92-70-32-21-31-66(50-70)71-33-17-18-36-74(71)90-95-88(67-42-48-82(75(55-67)72-34-16-15-30-69(72)57-91)97-84-44-38-62(58-22-7-3-8-23-58)51-77(84)78-52-63(39-45-85(78)97)59-24-9-4-10-25-59)94-89(96-90)68-43-49-83(76(56-68)73-35-19-20-37-81(73)93-2)98-86-46-40-64(60-26-11-5-12-27-60)53-79(86)80-54-65(41-47-87(80)98)61-28-13-6-14-29-61/h3-56H.

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

2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1247.48 g/mol, XLogP of 23.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).