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

C99H57F3N16 — CID 137381568

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

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381568) has the molecular formula C99H57F3N16 and a molecular weight of 1527.65 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 137381568
• Molecular Formula: C99H57F3N16
• Molecular Weight: 1527.65 g/mol
• Exact Mass: 1526.49
• IUPAC Name: 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
• InChI: InChI=1S/C99H57F3N16/c100-99(101,102)79-43-25-42-72(58-103)86(79)73-56-84(117-80-48-44-68(95-109-87(60-26-9-1-10-27-60)105-88(110-95)61-28-11-2-12-29-61)52-74(80)75-53-69(45-49-81(75)117)96-111-89(62-30-13-3-14-31-62)106-90(112-96)63-32-15-4-16-33-63)78(59-104)85(57-73)118-82-50-46-70(97-113-91(64-34-17-5-18-35-64)107-92(114-97)65-36-19-6-20-37-65)54-76(82)77-55-71(47-51-83(77)118)98-115-93(66-38-21-7-22-39-66)108-94(116-98)67-40-23-8-24-41-67/h1-57H
• InChIKey: IBIUDMFMXRIRAS-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[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381568) is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.

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

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

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

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(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[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).