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

C53H33F6N3 — CID 139402021

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4C#N)c3c2)cc1
InChIInChI=1S/C53H33F6N3/c1-31-11-15-33(16-12-31)35-19-22-42-40-7-3-5-9-46(40)61(48(42)25-35)50-27-37(39-24-21-38(52(54,55)56)29-45(39)53(57,58)59)28-51(44(50)30-60)62-47-10-6-4-8-41(47)43-23-20-36(26-49(43)62)34-17-13-32(2)14-18-34/h3-29H,1-2H3
InChIKeyUVBGKARWBKRLRC-UHFFFAOYSA-N
MW825.86 g/mol
LogP15.41
Rot. Bonds5

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

4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 139402021) has the molecular formula C53H33F6N3 and a molecular weight of 825.86 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID139402021
Molecular FormulaC53H33F6N3
Molecular Weight825.86 g/mol
Exact Mass825.26
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4C#N)c3c2)cc1
InChIInChI=1S/C53H33F6N3/c1-31-11-15-33(16-12-31)35-19-22-42-40-7-3-5-9-46(40)61(48(42)25-35)50-27-37(39-24-21-38(52(54,55)56)29-45(39)53(57,58)59)28-51(44(50)30-60)62-47-10-6-4-8-41(47)43-23-20-36(26-49(43)62)34-17-13-32(2)14-18-34/h3-29H,1-2H3
InChIKeyUVBGKARWBKRLRC-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

2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134473797
2,6-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile;2-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)-6-[2-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile;2-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-6-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile;4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile;4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159509913

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile (CID 139402021) is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4C#N)c3c2)cc1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is UVBGKARWBKRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F6N3/c1-31-11-15-33(16-12-31)35-19-22-42-40-7-3-5-9-46(40)61(48(42)25-35)50-27-37(39-24-21-38(52(54,55)56)29-45(39)53(57,58)59)28-51(44(50)30-60)62-47-10-6-4-8-41(47)43-23-20-36(26-49(43)62)34-17-13-32(2)14-18-34/h3-29H,1-2H3.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-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-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 139402021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).