3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile

C48H41F4N3 — CID 153484741

IUPAC3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)c1-c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C48H41F4N3/c1-27-12-16-38-32(20-27)34-24-30(46(3,4)5)14-18-40(34)54(38)42-22-29(26-53)23-43(45(42)44-36(48(50,51)52)10-9-11-37(44)49)55-39-17-13-28(2)21-33(39)35-25-31(47(6,7)8)15-19-41(35)55/h9-25H,1-8H3
InChIKeyQQXLUVXKDBDGRC-UHFFFAOYSA-N
MW735.87 g/mol
LogP13.79
Rot. Bonds3

About 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile

3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153484741) has the molecular formula C48H41F4N3 and a molecular weight of 735.87 g/mol. Its IUPAC name is 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153484741
Molecular FormulaC48H41F4N3
Molecular Weight735.87 g/mol
Exact Mass735.32
IUPAC Name3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)c1-c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C48H41F4N3/c1-27-12-16-38-32(20-27)34-24-30(46(3,4)5)14-18-40(34)54(38)42-22-29(26-53)23-43(45(42)44-36(48(50,51)52)10-9-11-37(44)49)55-39-17-13-28(2)21-33(39)35-25-31(47(6,7)8)15-19-41(35)55/h9-25H,1-8H3
InChIKeyQQXLUVXKDBDGRC-UHFFFAOYSA-N
XLogP13.79
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 168764759
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159163660
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392783
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile (CID 153484741) is 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)c1-c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QQXLUVXKDBDGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F4N3/c1-27-12-16-38-32(20-27)34-24-30(46(3,4)5)14-18-40(34)54(38)42-22-29(26-53)23-43(45(42)44-36(48(50,51)52)10-9-11-37(44)49)55-39-17-13-28(2)21-33(39)35-25-31(47(6,7)8)15-19-41(35)55/h9-25H,1-8H3.
What are the key properties of 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 735.87 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153484741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).