4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane

C71H92Br2N6OS8Sn2 — CID 157287873

IUPAC4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane
SMILESBrc1ccc(Br)c2nsnc12.C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1cc(C)c(-c2ccc(-c3sccc3C)c3nsnc23)s1.CCCC[Sn](CCCC)(CCCC)c1sccc1C.Cc1ccsc1-c1ccc(-c2sccc2C)c2nsnc12
InChIInChI=1S/C16H12N2S3.C16H11N2S3.C6H2Br2N2S.C5H5S.C4H8O.6C4H9.2Sn/c2*1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;7-3-1-2-4(8)6-5(3)9-11-10-6;1-5-2-3-6-4-5;1-2-4-5-3-1;6*1-3-4-2;;/h3-8H,1-2H3;3-7H,1-2H3;1-2H;2-3H,1H3;1-4H2;6*1,3-4H2,2H3;;
InChIKeyBALIQGJIZRGGKX-UHFFFAOYSA-N
MW1699.32 g/mol
LogP25.71
Rot. Bonds24

About 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane

4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane (PubChem CID 157287873) has the molecular formula C71H92Br2N6OS8Sn2 and a molecular weight of 1699.32 g/mol. Its IUPAC name is 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane.

Molecular Properties

Compound Name4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane
PubChem CID157287873
Molecular FormulaC71H92Br2N6OS8Sn2
Molecular Weight1699.32 g/mol
Exact Mass1698.15
IUPAC Name4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane
SMILESBrc1ccc(Br)c2nsnc12.C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1cc(C)c(-c2ccc(-c3sccc3C)c3nsnc23)s1.CCCC[Sn](CCCC)(CCCC)c1sccc1C.Cc1ccsc1-c1ccc(-c2sccc2C)c2nsnc12
InChIInChI=1S/C16H12N2S3.C16H11N2S3.C6H2Br2N2S.C5H5S.C4H8O.6C4H9.2Sn/c2*1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;7-3-1-2-4(8)6-5(3)9-11-10-6;1-5-2-3-6-4-5;1-2-4-5-3-1;6*1-3-4-2;;/h3-8H,1-2H3;3-7H,1-2H3;1-2H;2-3H,1H3;1-4H2;6*1,3-4H2,2H3;;
InChIKeyBALIQGJIZRGGKX-UHFFFAOYSA-N
XLogP25.71
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.32
LogP ≤ 525.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane?
The IUPAC name of 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane (CID 157287873) is 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane.
What is the SMILES notation for 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane?
The canonical SMILES for 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane is Brc1ccc(Br)c2nsnc12.C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1cc(C)c(-c2ccc(-c3sccc3C)c3nsnc23)s1.CCCC[Sn](CCCC)(CCCC)c1sccc1C.Cc1ccsc1-c1ccc(-c2sccc2C)c2nsnc12.
What is the InChIKey of 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane?
The InChIKey is BALIQGJIZRGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S3.C16H11N2S3.C6H2Br2N2S.C5H5S.C4H8O.6C4H9.2Sn/c2*1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;7-3-1-2-4(8)6-5(3)9-11-10-6;1-5-2-3-6-4-5;1-2-4-5-3-1;6*1-3-4-2;;/h3-8H,1-2H3;3-7H,1-2H3;1-2H;2-3H,1H3;1-4H2;6*1,3-4H2,2H3;;.
What are the key properties of 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane?
4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane has a molecular weight of 1699.32 g/mol, XLogP of 25.71, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane is sourced from PubChem (CID 157287873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).