4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile

C51H27F3N6 — CID 153302965

IUPAC4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4cc5[nH]c6ccccc6c5cc43)c(C#N)c(-n3c4ccccc4c4cc5[nH]c6ccccc6c5cc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C51H27F3N6/c52-51(53,54)40-19-28(26-55)17-18-30(40)29-20-47(59-45-15-7-3-11-33(45)37-22-43-35(24-49(37)59)31-9-1-5-13-41(31)57-43)39(27-56)48(21-29)60-46-16-8-4-12-34(46)38-23-44-36(25-50(38)60)32-10-2-6-14-42(32)58-44/h1-25,57-58H
InChIKeyZDYCZBPGCZZMKK-UHFFFAOYSA-N
MW780.81 g/mol
LogP13.58
Rot. Bonds3

About 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile (PubChem CID 153302965) has the molecular formula C51H27F3N6 and a molecular weight of 780.81 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile
PubChem CID153302965
Molecular FormulaC51H27F3N6
Molecular Weight780.81 g/mol
Exact Mass780.22
IUPAC Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4cc5[nH]c6ccccc6c5cc43)c(C#N)c(-n3c4ccccc4c4cc5[nH]c6ccccc6c5cc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C51H27F3N6/c52-51(53,54)40-19-28(26-55)17-18-30(40)29-20-47(59-45-15-7-3-11-33(45)37-22-43-35(24-49(37)59)31-9-1-5-13-41(31)57-43)39(27-56)48(21-29)60-46-16-8-4-12-34(46)38-23-44-36(25-50(38)60)32-10-2-6-14-42(32)58-44/h1-25,57-58H
InChIKeyZDYCZBPGCZZMKK-UHFFFAOYSA-N
XLogP13.58
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.81
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 142414228
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302970
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153303040
4-[4-(11H-indolo[3,2-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 145126135
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
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-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile?
The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile (CID 153302965) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccccc4c4cc5[nH]c6ccccc6c5cc43)c(C#N)c(-n3c4ccccc4c4cc5[nH]c6ccccc6c5cc43)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile?
The InChIKey is ZDYCZBPGCZZMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27F3N6/c52-51(53,54)40-19-28(26-55)17-18-30(40)29-20-47(59-45-15-7-3-11-33(45)37-22-43-35(24-49(37)59)31-9-1-5-13-41(31)57-43)39(27-56)48(21-29)60-46-16-8-4-12-34(46)38-23-44-36(25-50(38)60)32-10-2-6-14-42(32)58-44/h1-25,57-58H.
What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile?
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile has a molecular weight of 780.81 g/mol, XLogP of 13.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 153302965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).