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

C90H54N8 — CID 162681288

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

2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 162681288) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 162681288
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2nc(-c3cc(-c4ccccc4C#N)cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)nc(-c3ccccc3-c3ccccc3C#N)n2)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C90H54N8/c91-55-66-29-13-16-32-75(66)69-45-71(49-73(47-69)97-84-41-37-62(58-21-5-1-6-22-58)51-80(84)81-52-63(38-42-85(81)97)59-23-7-2-8-24-59)88-94-89(96-90(95-88)79-36-20-19-35-78(79)77-34-18-15-31-68(77)57-93)72-46-70(76-33-17-14-30-67(76)56-92)48-74(50-72)98-86-43-39-64(60-25-9-3-10-26-60)53-82(86)83-54-65(40-44-87(83)98)61-27-11-4-12-28-61/h1-54H
• InChIKey: RKOURONKDPQGFM-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.48
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 162681288) is 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2nc(-c3cc(-c4ccccc4C#N)cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)nc(-c3ccccc3-c3ccccc3C#N)n2)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.

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

The InChIKey is RKOURONKDPQGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N8/c91-55-66-29-13-16-32-75(66)69-45-71(49-73(47-69)97-84-41-37-62(58-21-5-1-6-22-58)51-80(84)81-52-63(38-42-85(81)97)59-23-7-2-8-24-59)88-94-89(96-90(95-88)79-36-20-19-35-78(79)77-34-18-15-31-68(77)57-93)72-46-70(76-33-17-14-30-67(76)56-92)48-74(50-72)98-86-43-39-64(60-25-9-3-10-26-60)53-82(86)83-54-65(40-44-87(83)98)61-27-11-4-12-28-61/h1-54H.

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

2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1247.48 g/mol, XLogP of 22.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 162681288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).