2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile

C40H20F9N3 — CID 162571728

IUPAC2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)cc(-c2cccc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C40H20F9N3/c41-38(42,43)24-7-5-6-22(16-24)23-17-36(51-32-10-3-1-8-27(32)29-19-25(39(44,45)46)12-14-34(29)51)31(21-50)37(18-23)52-33-11-4-2-9-28(33)30-20-26(40(47,48)49)13-15-35(30)52/h1-20H
InChIKeyCMXIQBKMYVKARX-UHFFFAOYSA-N
MW713.60 g/mol
LogP12.48
Rot. Bonds3

About 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162571728) has the molecular formula C40H20F9N3 and a molecular weight of 713.60 g/mol. Its IUPAC name is 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162571728
Molecular FormulaC40H20F9N3
Molecular Weight713.60 g/mol
Exact Mass713.15
IUPAC Name2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)cc(-c2cccc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C40H20F9N3/c41-38(42,43)24-7-5-6-22(16-24)23-17-36(51-32-10-3-1-8-27(32)29-19-25(39(44,45)46)12-14-34(29)51)31(21-50)37(18-23)52-33-11-4-2-9-28(33)30-20-26(40(47,48)49)13-15-35(30)52/h1-20H
InChIKeyCMXIQBKMYVKARX-UHFFFAOYSA-N
XLogP12.48
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.60
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
4-(6-phenyl-2-pyridinyl)-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155216444
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134320998
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 162571728) is 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)cc(-c2cccc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CMXIQBKMYVKARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F9N3/c41-38(42,43)24-7-5-6-22(16-24)23-17-36(51-32-10-3-1-8-27(32)29-19-25(39(44,45)46)12-14-34(29)51)31(21-50)37(18-23)52-33-11-4-2-9-28(33)30-20-26(40(47,48)49)13-15-35(30)52/h1-20H.
What are the key properties of 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 713.60 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162571728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).