trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane

C22H28N2S3Sn2 — CID 90259231

IUPACtrimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
SMILESCc1cc([Sn](C)(C)C)sc1-c1ccc(-c2sc([Sn](C)(C)C)cc2C)c2nsnc12
InChIInChI=1S/C16H10N2S3.6CH3.2Sn/c1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;;;;;;;;/h3-6H,1-2H3;6*1H3;;
InChIKeyVNVWCDVCORVZGP-UHFFFAOYSA-N
MW654.10 g/mol
LogP6.86
Rot. Bonds4

About trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane

trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane (PubChem CID 90259231) has the molecular formula C22H28N2S3Sn2 and a molecular weight of 654.10 g/mol. Its IUPAC name is trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane.

Molecular Properties

Compound Nametrimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
PubChem CID90259231
Molecular FormulaC22H28N2S3Sn2
Molecular Weight654.10 g/mol
Exact Mass655.95
IUPAC Nametrimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
SMILESCc1cc([Sn](C)(C)C)sc1-c1ccc(-c2sc([Sn](C)(C)C)cc2C)c2nsnc12
InChIInChI=1S/C16H10N2S3.6CH3.2Sn/c1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;;;;;;;;/h3-6H,1-2H3;6*1H3;;
InChIKeyVNVWCDVCORVZGP-UHFFFAOYSA-N
XLogP6.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.10
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane?
The IUPAC name of trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane (CID 90259231) is trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane.
What is the SMILES notation for trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane?
The canonical SMILES for trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane is Cc1cc([Sn](C)(C)C)sc1-c1ccc(-c2sc([Sn](C)(C)C)cc2C)c2nsnc12.
What is the InChIKey of trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane?
The InChIKey is VNVWCDVCORVZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2S3.6CH3.2Sn/c1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;;;;;;;;/h3-6H,1-2H3;6*1H3;;.
What are the key properties of trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane?
trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane has a molecular weight of 654.10 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane is sourced from PubChem (CID 90259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).