2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C51H25F3N4S2 — CID 137382179

IUPAC2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C51H25F3N4S2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-40(57-38-16-5-1-11-30(38)32-20-22-44-47(49(32)57)34-13-3-7-18-42(34)59-44)29(27-56)24-41(36)58-39-17-6-2-12-31(39)33-21-23-45-48(50(33)58)35-14-4-8-19-43(35)60-45/h1-25H
InChIKeyOECCKZVKGTVRCV-UHFFFAOYSA-N
MW814.92 g/mol
LogP15.05
Rot. Bonds3

About 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137382179) has the molecular formula C51H25F3N4S2 and a molecular weight of 814.92 g/mol. Its IUPAC name is 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137382179
Molecular FormulaC51H25F3N4S2
Molecular Weight814.92 g/mol
Exact Mass814.15
IUPAC Name2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C51H25F3N4S2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-40(57-38-16-5-1-11-30(38)32-20-22-44-47(49(32)57)34-13-3-7-18-42(34)59-44)29(27-56)24-41(36)58-39-17-6-2-12-31(39)33-21-23-45-48(50(33)58)35-14-4-8-19-43(35)60-45/h1-25H
InChIKeyOECCKZVKGTVRCV-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

2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 160830906
3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 163754848
2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140794297
3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170267844
2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392860
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137382179) is 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is OECCKZVKGTVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4S2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-40(57-38-16-5-1-11-30(38)32-20-22-44-47(49(32)57)34-13-3-7-18-42(34)59-44)29(27-56)24-41(36)58-39-17-6-2-12-31(39)33-21-23-45-48(50(33)58)35-14-4-8-19-43(35)60-45/h1-25H.
What are the key properties of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(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 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137382179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).