4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile

C96H58N16 — CID 146546476

About 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile

4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 146546476) has the molecular formula C96H58N16 and a molecular weight of 1435.63 g/mol. Its IUPAC name is 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
• PubChem CID: 146546476
• Molecular Formula: C96H58N16
• Molecular Weight: 1435.63 g/mol
• Exact Mass: 1434.50
• IUPAC Name: 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
• SMILES: N#Cc1ccc(-c2c(-n3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)cncc2-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1
• InChI: InChI=1S/C96H58N16/c97-57-60-41-43-61(44-42-60)84-82(111-78-53-70(93-103-85(62-25-9-1-10-26-62)99-86(104-93)63-27-11-2-12-28-63)45-49-74(78)75-50-46-71(54-79(75)111)94-105-87(64-29-13-3-14-30-64)100-88(106-94)65-31-15-4-16-32-65)58-98-59-83(84)112-80-55-72(95-107-89(66-33-17-5-18-34-66)101-90(108-95)67-35-19-6-20-36-67)47-51-76(80)77-52-48-73(56-81(77)112)96-109-91(68-37-21-7-22-38-68)102-92(110-96)69-39-23-8-24-40-69/h1-56,58-59H
• InChIKey: TVSDLLBGAYPXDQ-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 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?

The IUPAC name of 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 146546476) is 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

What is the SMILES notation for 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?

The canonical SMILES for 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccc(-c2c(-n3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)cncc2-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1.

What is the InChIKey of 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?

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

What are the key properties of 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?

4-[3,5-bis[2,7-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 4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 146546476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).