4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile

C51H27F3N6 — CID 153302859

IUPAC4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)c1
InChIInChI=1S/C51H27F3N6/c52-51(53,54)30-17-18-31(29(23-30)26-55)28-24-45(59-43-15-7-3-11-34(43)38-21-19-36-32-9-1-5-13-41(32)57-47(36)49(38)59)40(27-56)46(25-28)60-44-16-8-4-12-35(44)39-22-20-37-33-10-2-6-14-42(33)58-48(37)50(39)60/h1-25,57-58H
InChIKeyJEWGLJGZLGCXPT-UHFFFAOYSA-N
MW780.81 g/mol
LogP13.58
Rot. Bonds3

About 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile

4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 153302859) has the molecular formula C51H27F3N6 and a molecular weight of 780.81 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile
PubChem CID153302859
Molecular FormulaC51H27F3N6
Molecular Weight780.81 g/mol
Exact Mass780.22
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)c1
InChIInChI=1S/C51H27F3N6/c52-51(53,54)30-17-18-31(29(23-30)26-55)28-24-45(59-43-15-7-3-11-34(43)38-21-19-36-32-9-1-5-13-41(32)57-47(36)49(38)59)40(27-56)46(25-28)60-44-16-8-4-12-35(44)39-22-20-37-33-10-2-6-14-42(33)58-48(37)50(39)60/h1-25,57-58H
InChIKeyJEWGLJGZLGCXPT-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-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609135
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[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 147670061
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300219
2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-6-[3-[4-[5-[9-[2-cyano-3-[2-[3-[9-[2-cyano-5-[2-cyano-4-(trifluoromethyl)phenyl]-3-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-6-(4-methylphenyl)carbazol-3-yl]-4-methylphenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-2-methylphenyl]-3-methylphenyl]-6-(3-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609129
2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 160556570
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
2-[2-(11H-indolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122433826
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile (CID 153302859) is 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)c1.
What is the InChIKey of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile?
The InChIKey is JEWGLJGZLGCXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27F3N6/c52-51(53,54)30-17-18-31(29(23-30)26-55)28-24-45(59-43-15-7-3-11-34(43)38-21-19-36-32-9-1-5-13-41(32)57-47(36)49(38)59)40(27-56)46(25-28)60-44-16-8-4-12-35(44)39-22-20-37-33-10-2-6-14-42(33)58-48(37)50(39)60/h1-25,57-58H.
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile?
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-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-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 153302859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).