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

C47H23F9N4 — CID 147357350

IUPAC4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3C#N)cc2-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C47H23F9N4/c48-45(49,50)29-11-16-32(28(20-29)25-58)27-10-15-36(44(21-27)60-40-8-4-2-6-34(40)38-23-31(47(54,55)56)13-18-42(38)60)35-14-9-26(24-57)19-43(35)59-39-7-3-1-5-33(39)37-22-30(46(51,52)53)12-17-41(37)59/h1-23H
InChIKeyDGOPHUVJDUHUQW-UHFFFAOYSA-N
MW814.71 g/mol
LogP14.01
Rot. Bonds4

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

4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 147357350) has the molecular formula C47H23F9N4 and a molecular weight of 814.71 g/mol. Its IUPAC name is 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID147357350
Molecular FormulaC47H23F9N4
Molecular Weight814.71 g/mol
Exact Mass814.18
IUPAC Name4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3C#N)cc2-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C47H23F9N4/c48-45(49,50)29-11-16-32(28(20-29)25-58)27-10-15-36(44(21-27)60-40-8-4-2-6-34(40)38-23-31(47(54,55)56)13-18-42(38)60)35-14-9-26(24-57)19-43(35)59-39-7-3-1-5-33(39)37-22-30(46(51,52)53)12-17-41(37)59/h1-23H
InChIKeyDGOPHUVJDUHUQW-UHFFFAOYSA-N
XLogP14.01
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.71
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997
3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 159604843
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499505
3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 149474469
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
4-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 149180562

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 147357350) is 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3C#N)cc2-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is DGOPHUVJDUHUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23F9N4/c48-45(49,50)29-11-16-32(28(20-29)25-58)27-10-15-36(44(21-27)60-40-8-4-2-6-34(40)38-23-31(47(54,55)56)13-18-42(38)60)35-14-9-26(24-57)19-43(35)59-39-7-3-1-5-33(39)37-22-30(46(51,52)53)12-17-41(37)59/h1-23H.
What are the key properties of 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 814.71 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 147357350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).