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

C53H33F3N4 — CID 137382215

IUPAC4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C#N)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C53H33F3N4/c1-32-10-7-12-34(24-32)36-20-22-42-40-15-3-5-18-46(40)59(48(42)26-36)50-28-39(52-38(30-57)14-9-17-45(52)53(54,55)56)29-51(44(50)31-58)60-47-19-6-4-16-41(47)43-23-21-37(27-49(43)60)35-13-8-11-33(2)25-35/h3-29H,1-2H3
InChIKeyXLCALXJXAHVCQX-UHFFFAOYSA-N
MW782.87 g/mol
LogP14.26
Rot. Bonds5

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

4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 137382215) has the molecular formula C53H33F3N4 and a molecular weight of 782.87 g/mol. Its IUPAC name is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID137382215
Molecular FormulaC53H33F3N4
Molecular Weight782.87 g/mol
Exact Mass782.27
IUPAC Name4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C#N)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C53H33F3N4/c1-32-10-7-12-34(24-32)36-20-22-42-40-15-3-5-18-46(40)59(48(42)26-36)50-28-39(52-38(30-57)14-9-17-45(52)53(54,55)56)29-51(44(50)31-58)60-47-19-6-4-16-41(47)43-23-21-37(27-49(43)60)35-13-8-11-33(2)25-35/h3-29H,1-2H3
InChIKeyXLCALXJXAHVCQX-UHFFFAOYSA-N
XLogP14.26
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
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-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499994
2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 161471761
2,6-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146519971
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[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 162110068
4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386514
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (CID 137382215) is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C#N)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1.
What is the InChIKey of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is XLCALXJXAHVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4/c1-32-10-7-12-34(24-32)36-20-22-42-40-15-3-5-18-46(40)59(48(42)26-36)50-28-39(52-38(30-57)14-9-17-45(52)53(54,55)56)29-51(44(50)31-58)60-47-19-6-4-16-41(47)43-23-21-37(27-49(43)60)35-13-8-11-33(2)25-35/h3-29H,1-2H3.
What are the key properties of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 782.87 g/mol, XLogP of 14.26, 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]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137382215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).