5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole

C20H12N4S2Se2 — CID 122388286

IUPAC5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole
SMILESCc1csc(-c2cc3c(cc(-c4cc(C)cs4)c4n[se]nc43)c3n[se]nc23)c1
InChIInChI=1S/C20H12N4S2Se2/c1-9-3-15(25-7-9)13-5-11-12(17-19(13)23-27-21-17)6-14(16-4-10(2)8-26-16)20-18(11)22-28-24-20/h3-8H,1-2H3
InChIKeyVZUDBPJSLUAHCH-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.91
Rot. Bonds2

About 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole

5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole (PubChem CID 122388286) has the molecular formula C20H12N4S2Se2 and a molecular weight of 530.40 g/mol. Its IUPAC name is 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole.

Molecular Properties

Compound Name5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole
PubChem CID122388286
Molecular FormulaC20H12N4S2Se2
Molecular Weight530.40 g/mol
Exact Mass531.88
IUPAC Name5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole
SMILESCc1csc(-c2cc3c(cc(-c4cc(C)cs4)c4n[se]nc43)c3n[se]nc23)c1
InChIInChI=1S/C20H12N4S2Se2/c1-9-3-15(25-7-9)13-5-11-12(17-19(13)23-27-21-17)6-14(16-4-10(2)8-26-16)20-18(11)22-28-24-20/h3-8H,1-2H3
InChIKeyVZUDBPJSLUAHCH-UHFFFAOYSA-N
XLogP4.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,7-Di(thiophen-2-yl)benzo(c)(1,2,5)thiadiazole
CID 396294
5-Fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102196442
4-[5-(2,1,3-Benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101790026
4,7-Bis(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 22951925
4,7-Bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 23657485
4,7-Bis(2,2'-bi-thienyl-5-yl)-2,1,3-benzothiadiazole
CID 58612959
Dithiophene-benzothiazole
CID 67017025
Di(thiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 71186474
4,7-Bis(4-octyl-2-thienyl)-2,1,3-benzothiadiazole
CID 85814647
4,7-Di(thiophen-2-yl)benzo[c][1,2,5]selenadiazole
CID 85976713
4,7-Dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarbonitrile
CID 101896146
4,5-Bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole
CID 102165882

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole?
The IUPAC name of 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole (CID 122388286) is 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole.
What is the SMILES notation for 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole?
The canonical SMILES for 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole is Cc1csc(-c2cc3c(cc(-c4cc(C)cs4)c4n[se]nc43)c3n[se]nc23)c1.
What is the InChIKey of 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole?
The InChIKey is VZUDBPJSLUAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4S2Se2/c1-9-3-15(25-7-9)13-5-11-12(17-19(13)23-27-21-17)6-14(16-4-10(2)8-26-16)20-18(11)22-28-24-20/h3-8H,1-2H3.
What are the key properties of 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole?
5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole has a molecular weight of 530.40 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-methylthiophen-2-yl)-[2,1,3]benzoselenadiazolo[7,6-g][2,1,3]benzoselenadiazole is sourced from PubChem (CID 122388286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).