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

C41H19F9N4 — CID 137382226

IUPAC4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)24-12-14-34-28(18-24)26-7-1-3-10-32(26)53(34)36-16-23(38-22(20-51)6-5-9-31(38)41(48,49)50)17-37(30(36)21-52)54-33-11-4-2-8-27(33)29-19-25(40(45,46)47)13-15-35(29)54/h1-19H
InChIKeyLMEDAURANZNVFD-UHFFFAOYSA-N
MW738.61 g/mol
LogP12.35
Rot. Bonds3

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

4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137382226) has the molecular formula C41H19F9N4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID137382226
Molecular FormulaC41H19F9N4
Molecular Weight738.61 g/mol
Exact Mass738.15
IUPAC Name4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)24-12-14-34-28(18-24)26-7-1-3-10-32(26)53(34)36-16-23(38-22(20-51)6-5-9-31(38)41(48,49)50)17-37(30(36)21-52)54-33-11-4-2-8-27(33)29-19-25(40(45,46)47)13-15-35(29)54/h1-19H
InChIKeyLMEDAURANZNVFD-UHFFFAOYSA-N
XLogP12.35
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.61
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
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
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 137381753
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159110725
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
4-(6-phenyl-2-pyridinyl)-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155216444
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 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137382226) is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is LMEDAURANZNVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F9N4/c42-39(43,44)24-12-14-34-28(18-24)26-7-1-3-10-32(26)53(34)36-16-23(38-22(20-51)6-5-9-31(38)41(48,49)50)17-37(30(36)21-52)54-33-11-4-2-8-27(33)29-19-25(40(45,46)47)13-15-35(29)54/h1-19H.
What are the key properties of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 738.61 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137382226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).