2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile

C51H25F3N4S2 — CID 153303007

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C51H25F3N4S2/c52-51(53,54)30-17-18-31(29(23-30)26-55)28-24-43(57-41-13-5-1-9-32(41)36-19-21-38-34-11-3-7-15-45(34)59-49(38)47(36)57)40(27-56)44(25-28)58-42-14-6-2-10-33(42)37-20-22-39-35-12-4-8-16-46(35)60-50(39)48(37)58/h1-25H
InChIKeyUDONCYGFVNVNGI-UHFFFAOYSA-N
MW814.92 g/mol
LogP15.05
Rot. Bonds3

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153303007) has the molecular formula C51H25F3N4S2 and a molecular weight of 814.92 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153303007
Molecular FormulaC51H25F3N4S2
Molecular Weight814.92 g/mol
Exact Mass814.15
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C51H25F3N4S2/c52-51(53,54)30-17-18-31(29(23-30)26-55)28-24-43(57-41-13-5-1-9-32(41)36-19-21-38-34-11-3-7-15-45(34)59-49(38)47(36)57)40(27-56)44(25-28)58-42-14-6-2-10-33(42)37-20-22-39-35-12-4-8-16-46(35)60-50(39)48(37)58/h1-25H
InChIKeyUDONCYGFVNVNGI-UHFFFAOYSA-N
XLogP15.05
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386766
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile
CID 153302859
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609135
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
CID 158766989
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
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
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 153303007) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UDONCYGFVNVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4S2/c52-51(53,54)30-17-18-31(29(23-30)26-55)28-24-43(57-41-13-5-1-9-32(41)36-19-21-38-34-11-3-7-15-45(34)59-49(38)47(36)57)40(27-56)44(25-28)58-42-14-6-2-10-33(42)37-20-22-39-35-12-4-8-16-46(35)60-50(39)48(37)58/h1-25H.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 814.92 g/mol, XLogP of 15.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153303007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).