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

C99H57F3N16 — CID 147670061

IUPAC2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(C#N)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1
InChIInChI=1S/C99H57F3N16/c100-99(101,102)74-45-50-75(73(51-74)58-103)72-56-85(117-81-52-68(95-109-87(60-25-9-1-10-26-60)105-88(110-95)61-27-11-2-12-28-61)41-46-76(81)77-47-42-69(53-82(77)117)96-111-89(62-29-13-3-14-30-62)106-90(112-96)63-31-15-4-16-32-63)80(59-104)86(57-72)118-83-54-70(97-113-91(64-33-17-5-18-34-64)107-92(114-97)65-35-19-6-20-36-65)43-48-78(83)79-49-44-71(55-84(79)118)98-115-93(66-37-21-7-22-38-66)108-94(116-98)67-39-23-8-24-40-67/h1-57H
InChIKeyGNBBBOROSDCCQY-UHFFFAOYSA-N
MW1527.65 g/mol
LogP23.05
Rot. Bonds15

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

2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 147670061) 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]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID147670061
Molecular FormulaC99H57F3N16
Molecular Weight1527.65 g/mol
Exact Mass1526.49
IUPAC Name2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(C#N)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1
InChIInChI=1S/C99H57F3N16/c100-99(101,102)74-45-50-75(73(51-74)58-103)72-56-85(117-81-52-68(95-109-87(60-25-9-1-10-26-60)105-88(110-95)61-27-11-2-12-28-61)41-46-76(81)77-47-42-69(53-82(77)117)96-111-89(62-29-13-3-14-30-62)106-90(112-96)63-31-15-4-16-32-63)80(59-104)86(57-72)118-83-54-70(97-113-91(64-33-17-5-18-34-64)107-92(114-97)65-35-19-6-20-36-65)43-48-78(83)79-49-44-71(55-84(79)118)98-115-93(66-37-21-7-22-38-66)108-94(116-98)67-39-23-8-24-40-67/h1-57H
InChIKeyGNBBBOROSDCCQY-UHFFFAOYSA-N
XLogP23.05
TPSA212.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.65
LogP ≤ 523.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609135
2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 134473598
2-[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(4-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162610989
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 142414176
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134320998
9-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(trifluoromethyl)carbazole
CID 162611788
2-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300208
4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321386
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
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325

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]-4-[2-cyano-4-(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]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 147670061) is 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(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]-4-[2-cyano-4-(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]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(C#N)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1.
What is the InChIKey of 2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GNBBBOROSDCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H57F3N16/c100-99(101,102)74-45-50-75(73(51-74)58-103)72-56-85(117-81-52-68(95-109-87(60-25-9-1-10-26-60)105-88(110-95)61-27-11-2-12-28-61)41-46-76(81)77-47-42-69(53-82(77)117)96-111-89(62-29-13-3-14-30-62)106-90(112-96)63-31-15-4-16-32-63)80(59-104)86(57-72)118-83-54-70(97-113-91(64-33-17-5-18-34-64)107-92(114-97)65-35-19-6-20-36-65)43-48-78(83)79-49-44-71(55-84(79)118)98-115-93(66-37-21-7-22-38-66)108-94(116-98)67-39-23-8-24-40-67/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]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(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]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 147670061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).