2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C47H40F3N3 — CID 134295573

IUPAC2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C47H40F3N3/c1-28-20-29(22-33(21-28)47(48,49)50)30-23-43(52-39-14-10-8-12-34(39)36-25-31(45(2,3)4)16-18-41(36)52)38(27-51)44(24-30)53-40-15-11-9-13-35(40)37-26-32(46(5,6)7)17-19-42(37)53/h8-26H,1-7H3
InChIKeySABIJZWXZMHWJV-UHFFFAOYSA-N
MW703.85 g/mol
LogP13.34
Rot. Bonds3

About 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295573) has the molecular formula C47H40F3N3 and a molecular weight of 703.85 g/mol. Its IUPAC name is 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295573
Molecular FormulaC47H40F3N3
Molecular Weight703.85 g/mol
Exact Mass703.32
IUPAC Name2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C47H40F3N3/c1-28-20-29(22-33(21-28)47(48,49)50)30-23-43(52-39-14-10-8-12-34(39)36-25-31(45(2,3)4)16-18-41(36)52)38(27-51)44(24-30)53-40-15-11-9-13-35(40)37-26-32(46(5,6)7)17-19-42(37)53/h8-26H,1-7H3
InChIKeySABIJZWXZMHWJV-UHFFFAOYSA-N
XLogP13.34
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(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

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296278
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 160546418
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295573) is 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is SABIJZWXZMHWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F3N3/c1-28-20-29(22-33(21-28)47(48,49)50)30-23-43(52-39-14-10-8-12-34(39)36-25-31(45(2,3)4)16-18-41(36)52)38(27-51)44(24-30)53-40-15-11-9-13-35(40)37-26-32(46(5,6)7)17-19-42(37)53/h8-26H,1-7H3.
What are the key properties of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 703.85 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).