5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile

C56H31N5S — CID 139339793

IUPAC5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1
InChIInChI=1S/C56H31N5S/c57-32-34-26-35(33-58)28-36(27-34)39-23-22-38(29-51(39)61-48-19-9-5-15-41(48)45-30-46-42-16-7-11-21-53(42)62-54(46)31-52(45)61)59-49-20-10-6-17-44(49)55-50(59)25-24-43-40-14-4-8-18-47(40)60(56(43)55)37-12-2-1-3-13-37/h1-31H
InChIKeyJPTFXSOYRQOVQJ-UHFFFAOYSA-N
MW805.97 g/mol
LogP14.76
Rot. Bonds4

About 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile

5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 139339793) has the molecular formula C56H31N5S and a molecular weight of 805.97 g/mol. Its IUPAC name is 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID139339793
Molecular FormulaC56H31N5S
Molecular Weight805.97 g/mol
Exact Mass805.23
IUPAC Name5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1
InChIInChI=1S/C56H31N5S/c57-32-34-26-35(33-58)28-36(27-34)39-23-22-38(29-51(39)61-48-19-9-5-15-41(48)45-30-46-42-16-7-11-21-53(42)62-54(46)31-52(45)61)59-49-20-10-6-17-44(49)55-50(59)25-24-43-40-14-4-8-18-47(40)60(56(43)55)37-12-2-1-3-13-37/h1-31H
InChIKeyJPTFXSOYRQOVQJ-UHFFFAOYSA-N
XLogP14.76
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.97
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-(3-cyanophenyl)benzonitrile;4-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-(3-cyanophenyl)benzonitrile;3-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3-cyanophenyl)benzonitrile
CID 161146073
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[2,3-g]carbazole-3-carbonitrile
CID 134598027
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-cyanophenyl]-5-carbazol-9-ylbenzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 158558993
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
5-[2,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129312878
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-cyanophenyl]-5-carbazol-9-ylbenzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile;3-carbazol-9-yl-5-[3-cyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile;3-(3-carbazol-9-yl-5-cyanophenyl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 164997432
4-(3-cyano-5-phenylphenyl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170050981
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
CID 134597896

Frequently Asked Questions

What is the IUPAC name of 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile (CID 139339793) is 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1.
What is the InChIKey of 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is JPTFXSOYRQOVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N5S/c57-32-34-26-35(33-58)28-36(27-34)39-23-22-38(29-51(39)61-48-19-9-5-15-41(48)45-30-46-42-16-7-11-21-53(42)62-54(46)31-52(45)61)59-49-20-10-6-17-44(49)55-50(59)25-24-43-40-14-4-8-18-47(40)60(56(43)55)37-12-2-1-3-13-37/h1-31H.
What are the key properties of 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?
5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 805.97 g/mol, XLogP of 14.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139339793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).