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

C69H42F3N9 — CID 161471761

IUPAC2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1
InChIInChI=1S/C69H42F3N9/c1-42-19-18-30-55(69(70,71)72)62(42)49-39-60(80-56-31-16-14-28-50(56)52-35-33-47(37-58(52)80)67-76-63(43-20-6-2-7-21-43)74-64(77-67)44-22-8-3-9-23-44)54(41-73)61(40-49)81-57-32-17-15-29-51(57)53-36-34-48(38-59(53)81)68-78-65(45-24-10-4-11-25-45)75-66(79-68)46-26-12-5-13-27-46/h2-40H,1H3
InChIKeyJACFNTTUWNHDDO-UHFFFAOYSA-N
MW1054.15 g/mol
LogP17.12
Rot. Bonds9

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

2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 161471761) has the molecular formula C69H42F3N9 and a molecular weight of 1054.15 g/mol. Its IUPAC name is 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID161471761
Molecular FormulaC69H42F3N9
Molecular Weight1054.15 g/mol
Exact Mass1053.35
IUPAC Name2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1
InChIInChI=1S/C69H42F3N9/c1-42-19-18-30-55(69(70,71)72)62(42)49-39-60(80-56-31-16-14-28-50(56)52-35-33-47(37-58(52)80)67-76-63(43-20-6-2-7-21-43)74-64(77-67)44-22-8-3-9-23-44)54(41-73)61(40-49)81-57-32-17-15-29-51(57)53-36-34-48(38-59(53)81)68-78-65(45-24-10-4-11-25-45)75-66(79-68)46-26-12-5-13-27-46/h2-40H,1H3
InChIKeyJACFNTTUWNHDDO-UHFFFAOYSA-N
XLogP17.12
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.15
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 162110068
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
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146520993
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 162166925
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 134320909
9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 147568777
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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170665019
2,6-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146519971

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (CID 161471761) is 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1.
What is the InChIKey of 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JACFNTTUWNHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42F3N9/c1-42-19-18-30-55(69(70,71)72)62(42)49-39-60(80-56-31-16-14-28-50(56)52-35-33-47(37-58(52)80)67-76-63(43-20-6-2-7-21-43)74-64(77-67)44-22-8-3-9-23-44)54(41-73)61(40-49)81-57-32-17-15-29-51(57)53-36-34-48(38-59(53)81)68-78-65(45-24-10-4-11-25-45)75-66(79-68)46-26-12-5-13-27-46/h2-40H,1H3.
What are the key properties of 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1054.15 g/mol, XLogP of 17.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 161471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).