2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C43H17F15N4 — CID 137381579

IUPAC2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(C#N)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C43H17F15N4/c44-39(45,46)21-4-8-25-26-9-5-22(40(47,48)49)15-34(26)61(33(25)14-21)32-13-12-29(37-20(18-59)2-1-3-31(37)43(56,57)58)38(30(32)19-60)62-35-16-23(41(50,51)52)6-10-27(35)28-11-7-24(17-36(28)62)42(53,54)55/h1-17H
InChIKeyJGWURJXKVDFREY-UHFFFAOYSA-N
MW874.61 g/mol
LogP14.39
Rot. Bonds3

About 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381579) 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]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137381579
Molecular FormulaC43H17F15N4
Molecular Weight874.61 g/mol
Exact Mass874.12
IUPAC Name2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(C#N)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C43H17F15N4/c44-39(45,46)21-4-8-25-26-9-5-22(40(47,48)49)15-34(26)61(33(25)14-21)32-13-12-29(37-20(18-59)2-1-3-31(37)43(56,57)58)38(30(32)19-60)62-35-16-23(41(50,51)52)6-10-27(35)28-11-7-24(17-36(28)62)42(53,54)55/h1-17H
InChIKeyJGWURJXKVDFREY-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

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381557
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137381734
2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392860
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 162571618
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
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
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381579) is 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(C#N)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JGWURJXKVDFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F15N4/c44-39(45,46)21-4-8-25-26-9-5-22(40(47,48)49)15-34(26)61(33(25)14-21)32-13-12-29(37-20(18-59)2-1-3-31(37)43(56,57)58)38(30(32)19-60)62-35-16-23(41(50,51)52)6-10-27(35)28-11-7-24(17-36(28)62)42(53,54)55/h1-17H.
What are the key properties of 2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(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]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).