2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile

C68H36N6S2 — CID 121328548

IUPAC2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C68H36N6S2/c69-37-39-30-61(74-62-32-42(72-57-21-9-3-15-45(57)46-16-4-10-22-58(46)72)25-27-47(62)51-33-53-48-17-5-11-23-65(48)75-67(53)35-63(51)74)40(38-70)29-60(39)73-59-28-26-41(71-55-19-7-1-13-43(55)44-14-2-8-20-56(44)71)31-50(59)52-34-54-49-18-6-12-24-66(49)76-68(54)36-64(52)73/h1-36H
InChIKeyPBTGJPUAFACILL-UHFFFAOYSA-N
MW1001.21 g/mol
LogP18.55
Rot. Bonds4

About 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile

2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile (PubChem CID 121328548) has the molecular formula C68H36N6S2 and a molecular weight of 1001.21 g/mol. Its IUPAC name is 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
PubChem CID121328548
Molecular FormulaC68H36N6S2
Molecular Weight1001.21 g/mol
Exact Mass1000.24
IUPAC Name2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C68H36N6S2/c69-37-39-30-61(74-62-32-42(72-57-21-9-3-15-45(57)46-16-4-10-22-58(46)72)25-27-47(62)51-33-53-48-17-5-11-23-65(48)75-67(53)35-63(51)74)40(38-70)29-60(39)73-59-28-26-41(71-55-19-7-1-13-43(55)44-14-2-8-20-56(44)71)31-50(59)52-34-54-49-18-6-12-24-66(49)76-68(54)36-64(52)73/h1-36H
InChIKeyPBTGJPUAFACILL-UHFFFAOYSA-N
XLogP18.55
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.21
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462633
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 166572494
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
9-carbazol-9-yl-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006788
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462324
2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile
CID 139339915
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 144919691

Frequently Asked Questions

What is the IUPAC name of 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile (CID 121328548) is 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The InChIKey is PBTGJPUAFACILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N6S2/c69-37-39-30-61(74-62-32-42(72-57-21-9-3-15-45(57)46-16-4-10-22-58(46)72)25-27-47(62)51-33-53-48-17-5-11-23-65(48)75-67(53)35-63(51)74)40(38-70)29-60(39)73-59-28-26-41(71-55-19-7-1-13-43(55)44-14-2-8-20-56(44)71)31-50(59)52-34-54-49-18-6-12-24-66(49)76-68(54)36-64(52)73/h1-36H.
What are the key properties of 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1001.21 g/mol, XLogP of 18.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 121328548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).