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

C90H54N8 — CID 169035621

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

2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035621) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035621
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2-c2nc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3-c3cccc(C#N)c3)nc(-c3ccccc3-c3ccccc3C#N)n2)c1
• InChI: InChI=1S/C90H54N8/c1-93-70-32-19-31-68(49-70)75-43-41-72(98-86-46-38-65(61-25-10-4-11-26-61)52-80(86)81-53-66(39-47-87(81)98)62-27-12-5-13-28-62)55-83(75)90-95-88(77-35-17-16-34-76(77)73-33-15-14-29-69(73)57-92)94-89(96-90)82-54-71(40-42-74(82)67-30-18-20-58(48-67)56-91)97-84-44-36-63(59-21-6-2-7-22-59)50-78(84)79-51-64(37-45-85(79)97)60-23-8-3-9-24-60/h2-55H
• InChIKey: WRLVJMWKKLAVBV-UHFFFAOYSA-N
• XLogP: 23.03
• TPSA: 100.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.48
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035621) is 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2-c2nc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3-c3cccc(C#N)c3)nc(-c3ccccc3-c3ccccc3C#N)n2)c1.

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

The InChIKey is WRLVJMWKKLAVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N8/c1-93-70-32-19-31-68(49-70)75-43-41-72(98-86-46-38-65(61-25-10-4-11-26-61)52-80(86)81-53-66(39-47-87(81)98)62-27-12-5-13-28-62)55-83(75)90-95-88(77-35-17-16-34-76(77)73-33-15-14-29-69(73)57-92)94-89(96-90)82-54-71(40-42-74(82)67-30-18-20-58(48-67)56-91)97-84-44-36-63(59-21-6-2-7-22-59)50-78(84)79-51-64(37-45-85(79)97)60-23-8-3-9-24-60/h2-55H.

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

2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1247.48 g/mol, XLogP of 23.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).