4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile

C55H37F3N4 — CID 137382195

IUPAC4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)c2-c2c(C#N)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C55H37F3N4/c1-32-16-20-40(34(3)24-32)37-18-22-49-44(28-37)42-11-5-7-14-47(42)61(49)51-26-36(30-59)27-52(54(51)53-39(31-60)10-9-13-46(53)55(56,57)58)62-48-15-8-6-12-43(48)45-29-38(19-23-50(45)62)41-21-17-33(2)25-35(41)4/h5-29H,1-4H3
InChIKeyVBKMVXIFOQTFGC-UHFFFAOYSA-N
MW810.92 g/mol
LogP14.88
Rot. Bonds5

About 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile

4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 137382195) has the molecular formula C55H37F3N4 and a molecular weight of 810.92 g/mol. Its IUPAC name is 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID137382195
Molecular FormulaC55H37F3N4
Molecular Weight810.92 g/mol
Exact Mass810.30
IUPAC Name4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)c2-c2c(C#N)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C55H37F3N4/c1-32-16-20-40(34(3)24-32)37-18-22-49-44(28-37)42-11-5-7-14-47(42)61(49)51-26-36(30-59)27-52(54(51)53-39(31-60)10-9-13-46(53)55(56,57)58)62-48-15-8-6-12-43(48)45-29-38(19-23-50(45)62)41-21-17-33(2)25-35(41)4/h5-29H,1-4H3
InChIKeyVBKMVXIFOQTFGC-UHFFFAOYSA-N
XLogP14.88
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499504
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526356
3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162028675
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499564
3-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437884
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157403628
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 158815524

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile (CID 137382195) is 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)c2-c2c(C#N)cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is VBKMVXIFOQTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37F3N4/c1-32-16-20-40(34(3)24-32)37-18-22-49-44(28-37)42-11-5-7-14-47(42)61(49)51-26-36(30-59)27-52(54(51)53-39(31-60)10-9-13-46(53)55(56,57)58)62-48-15-8-6-12-43(48)45-29-38(19-23-50(45)62)41-21-17-33(2)25-35(41)4/h5-29H,1-4H3.
What are the key properties of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 810.92 g/mol, XLogP of 14.88, 5 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]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137382195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).