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

C41H19F9N4 — CID 162609134

IUPAC4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-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)24-9-12-27(23(15-24)20-51)22-16-37(53-33-7-3-1-5-28(33)30-18-25(40(45,46)47)10-13-35(30)53)32(21-52)38(17-22)54-34-8-4-2-6-29(34)31-19-26(41(48,49)50)11-14-36(31)54/h1-19H
InChIKeyUXHJBFBSLAYWNV-UHFFFAOYSA-N
MW738.61 g/mol
LogP12.35
Rot. Bonds3

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

4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 162609134) has the molecular formula C41H19F9N4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID162609134
Molecular FormulaC41H19F9N4
Molecular Weight738.61 g/mol
Exact Mass738.15
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-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)24-9-12-27(23(15-24)20-51)22-16-37(53-33-7-3-1-5-28(33)30-18-25(40(45,46)47)10-13-35(30)53)32(21-52)38(17-22)54-34-8-4-2-6-29(34)31-19-26(41(48,49)50)11-14-36(31)54/h1-19H
InChIKeyUXHJBFBSLAYWNV-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

2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609135
4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 147357350
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
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
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[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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 162609134) is 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-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-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is UXHJBFBSLAYWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F9N4/c42-39(43,44)24-9-12-27(23(15-24)20-51)22-16-37(53-33-7-3-1-5-28(33)30-18-25(40(45,46)47)10-13-35(30)53)32(21-52)38(17-22)54-34-8-4-2-6-29(34)31-19-26(41(48,49)50)11-14-36(31)54/h1-19H.
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-4-(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-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162609134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).