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

C90H54N8 — CID 169035532

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

2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035532) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035532
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3nc(-c4ccc(-c5ccccc5C#N)cc4)nc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)c2)c1
• InChI: InChI=1S/C90H54N8/c1-93-74-30-17-29-66(49-74)72-41-47-87(98-84-44-38-69(61-23-10-4-11-24-61)52-78(84)79-53-70(39-45-85(79)98)62-25-12-5-13-26-62)81(55-72)90-95-88(64-34-32-63(33-35-64)75-31-15-14-27-73(75)57-92)94-89(96-90)80-54-71(65-28-16-18-58(48-65)56-91)40-46-86(80)97-82-42-36-67(59-19-6-2-7-20-59)50-76(82)77-51-68(37-43-83(77)97)60-21-8-3-9-22-60/h2-55H
• InChIKey: LNNWCQRQVHWYQQ-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-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035532) is 2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3nc(-c4ccc(-c5ccccc5C#N)cc4)nc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)c2)c1.

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

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

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

2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(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-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).