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

C53H33F6N3 — CID 137392780

IUPAC4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4c(C(F)(F)F)cccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C53H33F6N3/c1-31-14-18-34(19-15-31)36-22-24-40-38-8-3-5-12-44(38)61(46(40)28-36)48-26-33(30-60)27-49(51(48)50-42(52(54,55)56)10-7-11-43(50)53(57,58)59)62-45-13-6-4-9-39(45)41-25-23-37(29-47(41)62)35-20-16-32(2)17-21-35/h3-29H,1-2H3
InChIKeyGZSABRKBJUOMSL-UHFFFAOYSA-N
MW825.86 g/mol
LogP15.41
Rot. Bonds5

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

4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 137392780) has the molecular formula C53H33F6N3 and a molecular weight of 825.86 g/mol. Its IUPAC name is 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID137392780
Molecular FormulaC53H33F6N3
Molecular Weight825.86 g/mol
Exact Mass825.26
IUPAC Name4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4c(C(F)(F)F)cccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C53H33F6N3/c1-31-14-18-34(19-15-31)36-22-24-40-38-8-3-5-12-44(38)61(46(40)28-36)48-26-33(30-60)27-49(51(48)50-42(52(54,55)56)10-7-11-43(50)53(57,58)59)62-45-13-6-4-9-39(45)41-25-23-37(29-47(41)62)35-20-16-32(2)17-21-35/h3-29H,1-2H3
InChIKeyGZSABRKBJUOMSL-UHFFFAOYSA-N
XLogP15.41
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.86
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386429
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 168764759
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
CID 146520138
4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 162610602
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 142508821
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile (CID 137392780) is 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4c(C(F)(F)F)cccc4C(F)(F)F)c3c2)cc1.
What is the InChIKey of 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is GZSABRKBJUOMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F6N3/c1-31-14-18-34(19-15-31)36-22-24-40-38-8-3-5-12-44(38)61(46(40)28-36)48-26-33(30-60)27-49(51(48)50-42(52(54,55)56)10-7-11-43(50)53(57,58)59)62-45-13-6-4-9-39(45)41-25-23-37(29-47(41)62)35-20-16-32(2)17-21-35/h3-29H,1-2H3.
What are the key properties of 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 825.86 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137392780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).