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

C41H19F12N3 — CID 134473580

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C41H19F12N3/c42-38(43,44)22-9-12-25(31(16-22)41(51,52)53)30-19-37(56-33-8-4-2-6-27(33)29-14-11-24(18-35(29)56)40(48,49)50)36(15-21(30)20-54)55-32-7-3-1-5-26(32)28-13-10-23(17-34(28)55)39(45,46)47/h1-19H
InChIKeyPBRUVFYGASEWDR-UHFFFAOYSA-N
MW781.60 g/mol
LogP13.49
Rot. Bonds3

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

2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 134473580) has the molecular formula C41H19F12N3 and a molecular weight of 781.60 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID134473580
Molecular FormulaC41H19F12N3
Molecular Weight781.60 g/mol
Exact Mass781.14
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C41H19F12N3/c42-38(43,44)22-9-12-25(31(16-22)41(51,52)53)30-19-37(56-33-8-4-2-6-27(33)29-14-11-24(18-35(29)56)40(48,49)50)36(15-21(30)20-54)55-32-7-3-1-5-26(32)28-13-10-23(17-34(28)55)39(45,46)47/h1-19H
InChIKeyPBRUVFYGASEWDR-UHFFFAOYSA-N
XLogP13.49
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.60
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321386
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 134302160
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402110
2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392860
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 162571618
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 134473580) is 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is PBRUVFYGASEWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F12N3/c42-38(43,44)22-9-12-25(31(16-22)41(51,52)53)30-19-37(56-33-8-4-2-6-27(33)29-14-11-24(18-35(29)56)40(48,49)50)36(15-21(30)20-54)55-32-7-3-1-5-26(32)28-13-10-23(17-34(28)55)39(45,46)47/h1-19H.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 781.60 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134473580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).