2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile

C43H17F15N4 — CID 162609135

IUPAC2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C43H17F15N4/c44-39(45,46)22-1-6-27(21(11-22)18-59)20-12-33(61-35-14-23(40(47,48)49)2-7-28(35)29-8-3-24(15-36(29)61)41(50,51)52)32(19-60)34(13-20)62-37-16-25(42(53,54)55)4-9-30(37)31-10-5-26(17-38(31)62)43(56,57)58/h1-17H
InChIKeyVLYLBBDIBGIZQF-UHFFFAOYSA-N
MW874.61 g/mol
LogP14.39
Rot. Bonds3

About 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162609135) has the molecular formula C43H17F15N4 and a molecular weight of 874.61 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162609135
Molecular FormulaC43H17F15N4
Molecular Weight874.61 g/mol
Exact Mass874.12
IUPAC Name2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C43H17F15N4/c44-39(45,46)22-1-6-27(21(11-22)18-59)20-12-33(61-35-14-23(40(47,48)49)2-7-28(35)29-8-3-24(15-36(29)61)41(50,51)52)32(19-60)34(13-20)62-37-16-25(42(53,54)55)4-9-30(37)31-10-5-26(17-38(31)62)43(56,57)58/h1-17H
InChIKeyVLYLBBDIBGIZQF-UHFFFAOYSA-N
XLogP14.39
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.61
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
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
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
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
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
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile
CID 153302859
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 160556570
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 162609135) is 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is VLYLBBDIBGIZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F15N4/c44-39(45,46)22-1-6-27(21(11-22)18-59)20-12-33(61-35-14-23(40(47,48)49)2-7-28(35)29-8-3-24(15-36(29)61)41(50,51)52)32(19-60)34(13-20)62-37-16-25(42(53,54)55)4-9-30(37)31-10-5-26(17-38(31)62)43(56,57)58/h1-17H.
What are the key properties of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 874.61 g/mol, XLogP of 14.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162609135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).