4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C41H19F9N4 — CID 137386596

IUPAC4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)25-9-11-35-30(18-25)28-5-1-3-7-33(28)53(35)37-16-24(23-13-22(20-51)14-27(15-23)41(48,49)50)17-38(32(37)21-52)54-34-8-4-2-6-29(34)31-19-26(40(45,46)47)10-12-36(31)54/h1-19H
InChIKeyLCHUAVQMAUBRES-UHFFFAOYSA-N
MW738.61 g/mol
LogP12.35
Rot. Bonds3

About 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137386596) has the molecular formula C41H19F9N4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID137386596
Molecular FormulaC41H19F9N4
Molecular Weight738.61 g/mol
Exact Mass738.15
IUPAC Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)25-9-11-35-30(18-25)28-5-1-3-7-33(28)53(35)37-16-24(23-13-22(20-51)14-27(15-23)41(48,49)50)17-38(32(37)21-52)54-34-8-4-2-6-29(34)31-19-26(40(45,46)47)10-12-36(31)54/h1-19H
InChIKeyLCHUAVQMAUBRES-UHFFFAOYSA-N
XLogP12.35
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.61
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137386619
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
4-(6-phenyl-2-pyridinyl)-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155216444
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137386596) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is LCHUAVQMAUBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F9N4/c42-39(43,44)25-9-11-35-30(18-25)28-5-1-3-7-33(28)53(35)37-16-24(23-13-22(20-51)14-27(15-23)41(48,49)50)17-38(32(37)21-52)54-34-8-4-2-6-29(34)31-19-26(40(45,46)47)10-12-36(31)54/h1-19H.
What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 738.61 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).