2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile

C63H33F12N5 — CID 139419887

IUPAC2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccccc2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21
InChIInChI=1S/C63H33F12N5/c64-60(65,66)40-21-25-42(49(31-40)62(70,71)72)37-19-23-46-44-15-7-9-17-53(44)79(55(46)27-37)57-29-39(52-33-51(35-11-3-1-4-12-35)77-59(78-52)36-13-5-2-6-14-36)30-58(48(57)34-76)80-54-18-10-8-16-45(54)47-24-20-38(28-56(47)80)43-26-22-41(61(67,68)69)32-50(43)63(73,74)75/h1-33H
InChIKeyLWQHSSIHXWWNKS-UHFFFAOYSA-N
MW1087.97 g/mol
LogP18.95
Rot. Bonds7

About 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile

2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 139419887) has the molecular formula C63H33F12N5 and a molecular weight of 1087.97 g/mol. Its IUPAC name is 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
PubChem CID139419887
Molecular FormulaC63H33F12N5
Molecular Weight1087.97 g/mol
Exact Mass1087.25
IUPAC Name2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccccc2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21
InChIInChI=1S/C63H33F12N5/c64-60(65,66)40-21-25-42(49(31-40)62(70,71)72)37-19-23-46-44-15-7-9-17-53(44)79(55(46)27-37)57-29-39(52-33-51(35-11-3-1-4-12-35)77-59(78-52)36-13-5-2-6-14-36)30-58(48(57)34-76)80-54-18-10-8-16-45(54)47-24-20-38(28-56(47)80)43-26-22-41(61(67,68)69)32-50(43)63(73,74)75/h1-33H
InChIKeyLWQHSSIHXWWNKS-UHFFFAOYSA-N
XLogP18.95
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.97
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137420851
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
4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156511477
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
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
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
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419834
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
2-[2,4-bis(trifluoromethyl)phenyl]-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486474
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
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134473797

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 139419887) is 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccccc2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21.
What is the InChIKey of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The InChIKey is LWQHSSIHXWWNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H33F12N5/c64-60(65,66)40-21-25-42(49(31-40)62(70,71)72)37-19-23-46-44-15-7-9-17-53(44)79(55(46)27-37)57-29-39(52-33-51(35-11-3-1-4-12-35)77-59(78-52)36-13-5-2-6-14-36)30-58(48(57)34-76)80-54-18-10-8-16-45(54)47-24-20-38(28-56(47)80)43-26-22-41(61(67,68)69)32-50(43)63(73,74)75/h1-33H.
What are the key properties of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 1087.97 g/mol, XLogP of 18.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 139419887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).