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

C51H28N4S2 — CID 158766989

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c1
InChIInChI=1S/C51H28N4S2/c1-29-22-30(27-52)24-31(23-29)32-25-44(54-42-14-6-2-10-33(42)37-18-20-39-35-12-4-8-16-46(35)56-50(39)48(37)54)41(28-53)45(26-32)55-43-15-7-3-11-34(43)38-19-21-40-36-13-5-9-17-47(36)57-51(40)49(38)55/h2-26H,1H3
InChIKeyUEQNJCZDQFFYKV-UHFFFAOYSA-N
MW760.95 g/mol
LogP14.34
Rot. Bonds3

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

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile (PubChem CID 158766989) has the molecular formula C51H28N4S2 and a molecular weight of 760.95 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
PubChem CID158766989
Molecular FormulaC51H28N4S2
Molecular Weight760.95 g/mol
Exact Mass760.18
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c1
InChIInChI=1S/C51H28N4S2/c1-29-22-30(27-52)24-31(23-29)32-25-44(54-42-14-6-2-10-33(42)37-18-20-39-35-12-4-8-16-46(35)56-50(39)48(37)54)41(28-53)45(26-32)55-43-15-7-3-11-34(43)38-19-21-40-36-13-5-9-17-47(36)57-51(40)49(38)55/h2-26H,1H3
InChIKeyUEQNJCZDQFFYKV-UHFFFAOYSA-N
XLogP14.34
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.95
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 161196640
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386766
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139538922
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
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
CID 164819836
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile (CID 158766989) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile is Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c1.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile?
The InChIKey is UEQNJCZDQFFYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28N4S2/c1-29-22-30(27-52)24-31(23-29)32-25-44(54-42-14-6-2-10-33(42)37-18-20-39-35-12-4-8-16-46(35)56-50(39)48(37)54)41(28-53)45(26-32)55-43-15-7-3-11-34(43)38-19-21-40-36-13-5-9-17-47(36)57-51(40)49(38)55/h2-26H,1H3.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile has a molecular weight of 760.95 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile is sourced from PubChem (CID 158766989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).