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

C60H37N9 — CID 166968227

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 166968227) has the molecular formula C60H37N9 and a molecular weight of 884.02 g/mol. Its IUPAC name is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 166968227
• Molecular Formula: C60H37N9
• Molecular Weight: 884.02 g/mol
• Exact Mass: 883.32
• IUPAC Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ncccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C60H37N9/c61-38-39-17-15-26-44(35-39)45-30-32-52-49(36-45)47-27-13-14-29-51(47)69(52)53-33-31-46(59-65-55(40-18-5-1-6-19-40)63-56(66-59)41-20-7-2-8-21-41)37-50(53)54-48(28-16-34-62-54)60-67-57(42-22-9-3-10-23-42)64-58(68-60)43-24-11-4-12-25-43/h1-37H
• InChIKey: BYQKJQBGARDFJI-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 118.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.02
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile (CID 166968227) is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ncccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is BYQKJQBGARDFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N9/c61-38-39-17-15-26-44(35-39)45-30-32-52-49(36-45)47-27-13-14-29-51(47)69(52)53-33-31-46(59-65-55(40-18-5-1-6-19-40)63-56(66-59)41-20-7-2-8-21-41)37-50(53)54-48(28-16-34-62-54)60-67-57(42-22-9-3-10-23-42)64-58(68-60)43-24-11-4-12-25-43/h1-37H.

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 884.02 g/mol, XLogP of 13.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 166968227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).