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

C41H25F6N3 — CID 138567394

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c(-n4c5ccccc5c5ccc(C)cc54)cc3C#N)c2c1
InChIInChI=1S/C41H25F6N3/c1-23-11-14-30-28-7-3-5-9-34(28)49(37(30)17-23)36-21-32(27-16-13-26(40(42,43)44)20-33(27)41(45,46)47)39(19-25(36)22-48)50-35-10-6-4-8-29(35)31-15-12-24(2)18-38(31)50/h3-21H,1-2H3
InChIKeyHPUBWLREWVIJBF-UHFFFAOYSA-N
MW673.66 g/mol
LogP12.07
Rot. Bonds3

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

4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile (PubChem CID 138567394) has the molecular formula C41H25F6N3 and a molecular weight of 673.66 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
PubChem CID138567394
Molecular FormulaC41H25F6N3
Molecular Weight673.66 g/mol
Exact Mass673.20
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c(-n4c5ccccc5c5ccc(C)cc54)cc3C#N)c2c1
InChIInChI=1S/C41H25F6N3/c1-23-11-14-30-28-7-3-5-9-34(28)49(37(30)17-23)36-21-32(27-16-13-26(40(42,43)44)20-33(27)41(45,46)47)39(19-25(36)22-48)50-35-10-6-4-8-29(35)31-15-12-24(2)18-38(31)50/h3-21H,1-2H3
InChIKeyHPUBWLREWVIJBF-UHFFFAOYSA-N
XLogP12.07
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
5-[3-[2-[2-[4-[9-[4-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-7-(2,4-dimethylphenyl)carbazol-2-yl]-3-methylphenyl]ethyl]-4-methylphenyl]carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 139402009
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 153423014
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 161455760

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile (CID 138567394) is 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c(-n4c5ccccc5c5ccc(C)cc54)cc3C#N)c2c1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The InChIKey is HPUBWLREWVIJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F6N3/c1-23-11-14-30-28-7-3-5-9-34(28)49(37(30)17-23)36-21-32(27-16-13-26(40(42,43)44)20-33(27)41(45,46)47)39(19-25(36)22-48)50-35-10-6-4-8-29(35)31-15-12-24(2)18-38(31)50/h3-21H,1-2H3.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile has a molecular weight of 673.66 g/mol, XLogP of 12.07, 3 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]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).