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

C42H24F6N4 — CID 160559431

IUPAC4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2)ccc1C#N
InChIInChI=1S/C42H24F6N4/c1-23-3-11-35-31(15-23)32-16-24(2)4-12-36(32)51(35)39-17-25(5-7-27(39)21-49)26-6-8-28(22-50)40(18-26)52-37-13-9-29(41(43,44)45)19-33(37)34-20-30(42(46,47)48)10-14-38(34)52/h3-20H,1-2H3
InChIKeyLGOHMJVTHUTLFM-UHFFFAOYSA-N
MW698.67 g/mol
LogP11.95
Rot. Bonds3

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

4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 160559431) has the molecular formula C42H24F6N4 and a molecular weight of 698.67 g/mol. Its IUPAC name is 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID160559431
Molecular FormulaC42H24F6N4
Molecular Weight698.67 g/mol
Exact Mass698.19
IUPAC Name4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2)ccc1C#N
InChIInChI=1S/C42H24F6N4/c1-23-3-11-35-31(15-23)32-16-24(2)4-12-36(32)51(35)39-17-25(5-7-27(39)21-49)26-6-8-28(22-50)40(18-26)52-37-13-9-29(41(43,44)45)19-33(37)34-20-30(42(46,47)48)10-14-38(34)52/h3-20H,1-2H3
InChIKeyLGOHMJVTHUTLFM-UHFFFAOYSA-N
XLogP11.95
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-cyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343888
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 159473587
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137368865
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 159604843
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138499437
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134320998
3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 159701387
4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 158566298
4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 138499563

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 160559431) is 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2)ccc1C#N.
What is the InChIKey of 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is LGOHMJVTHUTLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F6N4/c1-23-3-11-35-31(15-23)32-16-24(2)4-12-36(32)51(35)39-17-25(5-7-27(39)21-49)26-6-8-28(22-50)40(18-26)52-37-13-9-29(41(43,44)45)19-33(37)34-20-30(42(46,47)48)10-14-38(34)52/h3-20H,1-2H3.
What are the key properties of 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 698.67 g/mol, XLogP of 11.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 160559431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).