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

C96H58N16 — CID 146544225

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

2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 146544225) has the molecular formula C96H58N16 and a molecular weight of 1435.63 g/mol. Its IUPAC name is 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
• PubChem CID: 146544225
• Molecular Formula: C96H58N16
• Molecular Weight: 1435.63 g/mol
• Exact Mass: 1434.50
• IUPAC Name: 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cncc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C96H58N16/c97-57-72-43-25-26-44-73(72)84-82(111-78-49-45-68(93-103-85(60-27-9-1-10-28-60)99-86(104-93)61-29-11-2-12-30-61)53-74(78)75-54-69(46-50-79(75)111)94-105-87(62-31-13-3-14-32-62)100-88(106-94)63-33-15-4-16-34-63)58-98-59-83(84)112-80-51-47-70(95-107-89(64-35-17-5-18-36-64)101-90(108-95)65-37-19-6-20-38-65)55-76(80)77-56-71(48-52-81(77)112)96-109-91(66-39-21-7-22-40-66)102-92(110-96)67-41-23-8-24-42-67/h1-56,58-59H
• InChIKey: PWBOIVJJGMMUEL-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 201.22 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.63
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 146544225) is 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

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

The canonical SMILES for 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cncc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

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

The InChIKey is PWBOIVJJGMMUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N16/c97-57-72-43-25-26-44-73(72)84-82(111-78-49-45-68(93-103-85(60-27-9-1-10-28-60)99-86(104-93)61-29-11-2-12-30-61)53-74(78)75-54-69(46-50-79(75)111)94-105-87(62-31-13-3-14-32-62)100-88(106-94)63-33-15-4-16-34-63)58-98-59-83(84)112-80-51-47-70(95-107-89(64-35-17-5-18-36-64)101-90(108-95)65-37-19-6-20-38-65)55-76(80)77-56-71(48-52-81(77)112)96-109-91(66-39-21-7-22-40-66)102-92(110-96)67-41-23-8-24-42-67/h1-56,58-59H.

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

2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile has a molecular weight of 1435.63 g/mol, XLogP of 21.56, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 146544225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).