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

C98H58N16 — CID 155377908

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

3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (PubChem CID 155377908) has the molecular formula C98H58N16 and a molecular weight of 1459.65 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
• PubChem CID: 155377908
• Molecular Formula: C98H58N16
• Molecular Weight: 1459.65 g/mol
• Exact Mass: 1458.50
• IUPAC Name: 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
• SMILES: N#Cc1cccc(-c2c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc(C#N)cc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
• InChI: InChI=1S/C98H58N16/c99-59-61-26-25-43-71(52-61)86-84(113-80-48-44-72(95-105-87(63-27-9-1-10-28-63)101-88(106-95)64-29-11-2-12-30-64)55-76(80)77-56-73(45-49-81(77)113)96-107-89(65-31-13-3-14-32-65)102-90(108-96)66-33-15-4-16-34-66)53-62(60-100)54-85(86)114-82-50-46-74(97-109-91(67-35-17-5-18-36-67)103-92(110-97)68-37-19-6-20-38-68)57-78(82)79-58-75(47-51-83(79)114)98-111-93(69-39-21-7-22-40-69)104-94(112-98)70-41-23-8-24-42-70/h1-58H
• InChIKey: CLKSJFUVSBSYGG-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 212.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.65
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (CID 155377908) is 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

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

The canonical SMILES for 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is N#Cc1cccc(-c2c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc(C#N)cc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.

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

The InChIKey is CLKSJFUVSBSYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H58N16/c99-59-61-26-25-43-71(52-61)86-84(113-80-48-44-72(95-105-87(63-27-9-1-10-28-63)101-88(106-95)64-29-11-2-12-30-64)55-76(80)77-56-73(45-49-81(77)113)96-107-89(65-31-13-3-14-32-65)102-90(108-96)66-33-15-4-16-34-66)53-62(60-100)54-85(86)114-82-50-46-74(97-109-91(67-35-17-5-18-36-67)103-92(110-97)68-37-19-6-20-38-68)57-78(82)79-58-75(47-51-83(79)114)98-111-93(69-39-21-7-22-40-69)104-94(112-98)70-41-23-8-24-42-70/h1-58H.

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

3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile has a molecular weight of 1459.65 g/mol, XLogP of 22.04, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 155377908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).