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

C53H33F3N4 — CID 137381588

IUPAC3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(C#N)cccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C53H33F3N4/c1-32-10-7-12-34(26-32)36-20-22-41-39-15-3-5-18-46(39)59(49(41)28-36)48-25-24-43(51-38(30-57)14-9-17-45(51)53(54,55)56)52(44(48)31-58)60-47-19-6-4-16-40(47)42-23-21-37(29-50(42)60)35-13-8-11-33(2)27-35/h3-29H,1-2H3
InChIKeyUJGNLZTXQQXGTA-UHFFFAOYSA-N
MW782.87 g/mol
LogP14.26
Rot. Bonds5

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

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 137381588) has the molecular formula C53H33F3N4 and a molecular weight of 782.87 g/mol. Its IUPAC name is 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID137381588
Molecular FormulaC53H33F3N4
Molecular Weight782.87 g/mol
Exact Mass782.27
IUPAC Name3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(C#N)cccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C53H33F3N4/c1-32-10-7-12-34(26-32)36-20-22-41-39-15-3-5-18-46(39)59(49(41)28-36)48-25-24-43(51-38(30-57)14-9-17-45(51)53(54,55)56)52(44(48)31-58)60-47-19-6-4-16-40(47)42-23-21-37(29-50(42)60)35-13-8-11-33(2)27-35/h3-29H,1-2H3
InChIKeyUJGNLZTXQQXGTA-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

4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137381734
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146520993
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381557
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
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
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (CID 137381588) is 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(C#N)cccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1.
What is the InChIKey of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is UJGNLZTXQQXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4/c1-32-10-7-12-34(26-32)36-20-22-41-39-15-3-5-18-46(39)59(49(41)28-36)48-25-24-43(51-38(30-57)14-9-17-45(51)53(54,55)56)52(44(48)31-58)60-47-19-6-4-16-40(47)42-23-21-37(29-50(42)60)35-13-8-11-33(2)27-35/h3-29H,1-2H3.
What are the key properties of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
3-[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 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137381588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).