2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile

C85H44N4S5 — CID 139442068

IUPAC2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3c2sc2ccccc23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C85H44N4S5/c86-45-64-75(87-65-31-9-1-19-46(65)54-39-42-59-51-24-6-14-36-70(51)92-83(59)77(54)87)73(62-29-17-27-57-49-22-4-12-34-68(49)90-81(57)62)80(89-67-33-11-3-21-48(67)56-41-44-61-53-26-8-16-38-72(53)94-85(61)79(56)89)74(63-30-18-28-58-50-23-5-13-35-69(50)91-82(58)63)76(64)88-66-32-10-2-20-47(66)55-40-43-60-52-25-7-15-37-71(52)93-84(60)78(55)88/h1-44H
InChIKeyFJCZUGOIDIDURR-UHFFFAOYSA-N
MW1281.65 g/mol
LogP26.02
Rot. Bonds5

About 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile

2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile (PubChem CID 139442068) has the molecular formula C85H44N4S5 and a molecular weight of 1281.65 g/mol. Its IUPAC name is 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile.

Molecular Properties

Compound Name2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
PubChem CID139442068
Molecular FormulaC85H44N4S5
Molecular Weight1281.65 g/mol
Exact Mass1280.22
IUPAC Name2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3c2sc2ccccc23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C85H44N4S5/c86-45-64-75(87-65-31-9-1-19-46(65)54-39-42-59-51-24-6-14-36-70(51)92-83(59)77(54)87)73(62-29-17-27-57-49-22-4-12-34-68(49)90-81(57)62)80(89-67-33-11-3-21-48(67)56-41-44-61-53-26-8-16-38-72(53)94-85(61)79(56)89)74(63-30-18-28-58-50-23-5-13-35-69(50)91-82(58)63)76(64)88-66-32-10-2-20-47(66)55-40-43-60-52-25-7-15-37-71(52)93-84(60)78(55)88/h1-44H
InChIKeyFJCZUGOIDIDURR-UHFFFAOYSA-N
XLogP26.02
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.65
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2,3,5-tri(carbazol-9-yl)-6-[2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567200
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile
CID 167209249
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154959702
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile
CID 164819630
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(1-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 164819711
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567127
4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 167165454

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile?
The IUPAC name of 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile (CID 139442068) is 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile.
What is the SMILES notation for 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile?
The canonical SMILES for 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3c2sc2ccccc23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile?
The InChIKey is FJCZUGOIDIDURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H44N4S5/c86-45-64-75(87-65-31-9-1-19-46(65)54-39-42-59-51-24-6-14-36-70(51)92-83(59)77(54)87)73(62-29-17-27-57-49-22-4-12-34-68(49)90-81(57)62)80(89-67-33-11-3-21-48(67)56-41-44-61-53-26-8-16-38-72(53)94-85(61)79(56)89)74(63-30-18-28-58-50-23-5-13-35-69(50)91-82(58)63)76(64)88-66-32-10-2-20-47(66)55-40-43-60-52-25-7-15-37-71(52)93-84(60)78(55)88/h1-44H.
What are the key properties of 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile?
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile has a molecular weight of 1281.65 g/mol, XLogP of 26.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile is sourced from PubChem (CID 139442068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).