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

C41H28F3N3 — CID 134295588

IUPAC2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4ccc(C)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(C)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H28F3N3/c1-24-12-14-32-30-8-4-6-10-35(30)46(38(32)18-24)37-22-34(27-16-26(3)17-29(20-27)41(42,43)44)40(21-28(37)23-45)47-36-11-7-5-9-31(36)33-15-13-25(2)19-39(33)47/h4-22H,1-3H3
InChIKeyGWLLXGUXWFXLEM-UHFFFAOYSA-N
MW619.69 g/mol
LogP11.36
Rot. Bonds3

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

2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295588) has the molecular formula C41H28F3N3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295588
Molecular FormulaC41H28F3N3
Molecular Weight619.69 g/mol
Exact Mass619.22
IUPAC Name2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4ccc(C)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(C)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H28F3N3/c1-24-12-14-32-30-8-4-6-10-35(30)46(38(32)18-24)37-22-34(27-16-26(3)17-29(20-27)41(42,43)44)40(21-28(37)23-45)47-36-11-7-5-9-31(36)33-15-13-25(2)19-39(33)47/h4-22H,1-3H3
InChIKeyGWLLXGUXWFXLEM-UHFFFAOYSA-N
XLogP11.36
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
2,5-bis(2,7-dimethylcarbazol-9-yl)-4-(3,5-dimethylphenyl)benzonitrile
CID 134295538
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158411914
2-[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134296340
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
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 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295588) is 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4ccc(C)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(C)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GWLLXGUXWFXLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F3N3/c1-24-12-14-32-30-8-4-6-10-35(30)46(38(32)18-24)37-22-34(27-16-26(3)17-29(20-27)41(42,43)44)40(21-28(37)23-45)47-36-11-7-5-9-31(36)33-15-13-25(2)19-39(33)47/h4-22H,1-3H3.
What are the key properties of 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 619.69 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).