[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane

C20H23FN2S3SiSn — CID 153129697

IUPAC[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane
SMILESC[Si](C)(C)c1ccc(-c2c(F)cc(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1
InChIInChI=1S/C17H14FN2S3Si.3CH3.Sn/c1-24(2,3)14-7-6-13(22-14)15-11(18)9-10(12-5-4-8-21-12)16-17(15)20-23-19-16;;;;/h4-7,9H,1-3H3;3*1H3;
InChIKeyVWMIXGWMAHXNEY-UHFFFAOYSA-N
MW553.41 g/mol
LogP6.38
Rot. Bonds4

About [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane

[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane (PubChem CID 153129697) has the molecular formula C20H23FN2S3SiSn and a molecular weight of 553.41 g/mol. Its IUPAC name is [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane.

Molecular Properties

Compound Name[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane
PubChem CID153129697
Molecular FormulaC20H23FN2S3SiSn
Molecular Weight553.41 g/mol
Exact Mass553.98
IUPAC Name[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane
SMILESC[Si](C)(C)c1ccc(-c2c(F)cc(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1
InChIInChI=1S/C17H14FN2S3Si.3CH3.Sn/c1-24(2,3)14-7-6-13(22-14)15-11(18)9-10(12-5-4-8-21-12)16-17(15)20-23-19-16;;;;/h4-7,9H,1-3H3;3*1H3;
InChIKeyVWMIXGWMAHXNEY-UHFFFAOYSA-N
XLogP6.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.41
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 137490929
4-bromo-5-fluoro-7-[5-(5-methoxythiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;5-[5-[5-fluoro-4-[5-[4-[5-[5-fluoro-7-[5-(5-methoxythiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde;trihexyl-[4-trihexylsilyloxy-2,5-bis(5-trimethylstannylthiophen-2-yl)phenoxy]silane
CID 162130751
[5-(3-fluorothiophen-2-yl)thiophen-2-yl]-trimethylsilane
CID 140824385
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 159206420
4-[7,7-bis(2-ethyloctyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[10-[5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-bis(2-ethyloctyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 157238973
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol
CID 177321104
[5-[3-[5-[3-[5-[5-[5-[2,5-bis[5-[2,5-bis(5-trimethylsilylthiophen-2-yl)thiophen-3-yl]thiophen-2-yl]thiophen-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[2,5-bis(5-trimethylsilylthiophen-2-yl)thiophen-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-trimethylsilylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 176528085
[5-[4-[5-[2-[5-[4,5-bis(5-trimethylsilylthiophen-2-yl)thiophen-3-yl]thiophen-2-yl]thiophen-3-yl]thiophen-2-yl]-2-(5-trimethylsilylthiophen-2-yl)thiophen-3-yl]thiophen-2-yl]-trimethylsilane
CID 102469982
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane
CID 159748656

Frequently Asked Questions

What is the IUPAC name of [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane?
The IUPAC name of [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane (CID 153129697) is [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane.
What is the SMILES notation for [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane?
The canonical SMILES for [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane is C[Si](C)(C)c1ccc(-c2c(F)cc(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1.
What is the InChIKey of [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane?
The InChIKey is VWMIXGWMAHXNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN2S3Si.3CH3.Sn/c1-24(2,3)14-7-6-13(22-14)15-11(18)9-10(12-5-4-8-21-12)16-17(15)20-23-19-16;;;;/h4-7,9H,1-3H3;3*1H3;.
What are the key properties of [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane?
[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane has a molecular weight of 553.41 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane is sourced from PubChem (CID 153129697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).