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

C99H57F3N16 — CID 155427639

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

2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155427639) has the molecular formula C99H57F3N16 and a molecular weight of 1527.65 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155427639
• Molecular Formula: C99H57F3N16
• Molecular Weight: 1527.65 g/mol
• Exact Mass: 1526.49
• IUPAC Name: 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2ccc(-n3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)c(C#N)c2-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C99H57F3N16/c100-99(101,102)74-52-60(58-103)51-73(53-74)75-49-50-81(117-82-54-69(95-109-87(61-25-9-1-10-26-61)105-88(110-95)62-27-11-2-12-28-62)41-45-76(82)77-46-42-70(55-83(77)117)96-111-89(63-29-13-3-14-30-63)106-90(112-96)64-31-15-4-16-32-64)80(59-104)86(75)118-84-56-71(97-113-91(65-33-17-5-18-34-65)107-92(114-97)66-35-19-6-20-36-66)43-47-78(84)79-48-44-72(57-85(79)118)98-115-93(67-37-21-7-22-38-67)108-94(116-98)68-39-23-8-24-40-68/h1-57H
• InChIKey: HGULIEHAKLQXIJ-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 212.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.65
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155427639) is 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-n3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)c(C#N)c2-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc(C(F)(F)F)c1.

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

The InChIKey is HGULIEHAKLQXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H57F3N16/c100-99(101,102)74-52-60(58-103)51-73(53-74)75-49-50-81(117-82-54-69(95-109-87(61-25-9-1-10-26-61)105-88(110-95)62-27-11-2-12-28-62)41-45-76(82)77-46-42-70(55-83(77)117)96-111-89(63-29-13-3-14-30-63)106-90(112-96)64-31-15-4-16-32-64)80(59-104)86(75)118-84-56-71(97-113-91(65-33-17-5-18-34-65)107-92(114-97)66-35-19-6-20-36-66)43-47-78(84)79-48-44-72(57-85(79)118)98-115-93(67-37-21-7-22-38-67)108-94(116-98)68-39-23-8-24-40-68/h1-57H.

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

2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1527.65 g/mol, XLogP of 23.05, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155427639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).