2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile

C204H108N18S6 — CID 158184322

IUPAC2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/3C68H36N6S2/c69-37-51-65(71-53-25-9-1-17-39(53)40-18-2-10-26-54(40)71)67(73-57-29-13-5-21-43(57)47-35-63-49(33-59(47)73)45-23-7-15-31-61(45)75-63)52(38-70)66(72-55-27-11-3-19-41(55)42-20-4-12-28-56(42)72)68(51)74-58-30-14-6-22-44(58)48-36-64-50(34-60(48)74)46-24-8-16-32-62(46)76-64;69-37-49-65(71-51-25-9-1-17-39(51)40-18-2-10-26-52(40)71)67(73-55-29-13-5-21-43(55)45-33-35-59-61(63(45)73)47-23-7-15-31-57(47)75-59)50(38-70)66(72-53-27-11-3-19-41(53)42-20-4-12-28-54(42)72)68(49)74-56-30-14-6-22-44(56)46-34-36-60-62(64(46)74)48-24-8-16-32-58(48)76-60;69-37-51-61(71-53-25-9-1-17-39(53)40-18-2-10-26-54(40)71)63(73-57-29-13-5-21-43(57)47-33-35-49-45-23-7-15-31-59(45)75-67(49)65(47)73)52(38-70)62(72-55-27-11-3-19-41(55)42-20-4-12-28-56(42)72)64(51)74-58-30-14-6-22-44(58)48-34-36-50-46-24-8-16-32-60(46)76-68(50)66(48)74/h3*1-36H
InChIKeyFYYRYHKWQSVPFM-UHFFFAOYSA-N
MW3003.64 g/mol
LogP55.66
Rot. Bonds12

About 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile

2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 158184322) has the molecular formula C204H108N18S6 and a molecular weight of 3003.64 g/mol. Its IUPAC name is 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID158184322
Molecular FormulaC204H108N18S6
Molecular Weight3003.64 g/mol
Exact Mass3000.73
IUPAC Name2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/3C68H36N6S2/c69-37-51-65(71-53-25-9-1-17-39(53)40-18-2-10-26-54(40)71)67(73-57-29-13-5-21-43(57)47-35-63-49(33-59(47)73)45-23-7-15-31-61(45)75-63)52(38-70)66(72-55-27-11-3-19-41(55)42-20-4-12-28-56(42)72)68(51)74-58-30-14-6-22-44(58)48-36-64-50(34-60(48)74)46-24-8-16-32-62(46)76-64;69-37-49-65(71-51-25-9-1-17-39(51)40-18-2-10-26-52(40)71)67(73-55-29-13-5-21-43(55)45-33-35-59-61(63(45)73)47-23-7-15-31-57(47)75-59)50(38-70)66(72-53-27-11-3-19-41(53)42-20-4-12-28-54(42)72)68(49)74-56-30-14-6-22-44(56)46-34-36-60-62(64(46)74)48-24-8-16-32-58(48)76-60;69-37-51-61(71-53-25-9-1-17-39(53)40-18-2-10-26-54(40)71)63(73-57-29-13-5-21-43(57)47-33-35-49-45-23-7-15-31-59(45)75-67(49)65(47)73)52(38-70)62(72-55-27-11-3-19-41(55)42-20-4-12-28-56(42)72)64(51)74-58-30-14-6-22-44(58)48-34-36-50-46-24-8-16-32-60(46)76-68(50)66(48)74/h3*1-36H
InChIKeyFYYRYHKWQSVPFM-UHFFFAOYSA-N
XLogP55.66
TPSA201.90 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003003.64
LogP ≤ 555.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

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-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
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
4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-bis(3-phenylphenyl)benzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-dinaphthalen-2-ylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 164970376
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,4-dicarbonitrile
CID 166057067
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-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile;3,4,5-tri(carbazol-9-yl)-2-isocyano-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 163867345
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-[2-(3-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166566938
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680165
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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile (CID 158184322) is 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is FYYRYHKWQSVPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C68H36N6S2/c69-37-51-65(71-53-25-9-1-17-39(53)40-18-2-10-26-54(40)71)67(73-57-29-13-5-21-43(57)47-35-63-49(33-59(47)73)45-23-7-15-31-61(45)75-63)52(38-70)66(72-55-27-11-3-19-41(55)42-20-4-12-28-56(42)72)68(51)74-58-30-14-6-22-44(58)48-36-64-50(34-60(48)74)46-24-8-16-32-62(46)76-64;69-37-49-65(71-51-25-9-1-17-39(51)40-18-2-10-26-52(40)71)67(73-55-29-13-5-21-43(55)45-33-35-59-61(63(45)73)47-23-7-15-31-57(47)75-59)50(38-70)66(72-53-27-11-3-19-41(53)42-20-4-12-28-54(42)72)68(49)74-56-30-14-6-22-44(56)46-34-36-60-62(64(46)74)48-24-8-16-32-58(48)76-60;69-37-51-61(71-53-25-9-1-17-39(53)40-18-2-10-26-54(40)71)63(73-57-29-13-5-21-43(57)47-33-35-49-45-23-7-15-31-59(45)75-67(49)65(47)73)52(38-70)62(72-55-27-11-3-19-41(55)42-20-4-12-28-56(42)72)64(51)74-58-30-14-6-22-44(58)48-34-36-50-46-24-8-16-32-60(46)76-68(50)66(48)74/h3*1-36H.
What are the key properties of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile?
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 3003.64 g/mol, XLogP of 55.66, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 158184322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).