[5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane

C20H22F2N2S3Sn2 — CID 90317169

IUPAC[5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane
SMILESC[Sn](C)(C)c1ccc(-c2c(F)c(F)c(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1
InChIInChI=1S/C14H4F2N2S3.6CH3.2Sn/c15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8;;;;;;;;/h1-4H;6*1H3;;
InChIKeyUCGFTKBIJLQECS-UHFFFAOYSA-N
MW662.03 g/mol
LogP6.52
Rot. Bonds4

About [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane

[5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane (PubChem CID 90317169) has the molecular formula C20H22F2N2S3Sn2 and a molecular weight of 662.03 g/mol. Its IUPAC name is [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane
PubChem CID90317169
Molecular FormulaC20H22F2N2S3Sn2
Molecular Weight662.03 g/mol
Exact Mass663.90
IUPAC Name[5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane
SMILESC[Sn](C)(C)c1ccc(-c2c(F)c(F)c(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1
InChIInChI=1S/C14H4F2N2S3.6CH3.2Sn/c15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8;;;;;;;;/h1-4H;6*1H3;;
InChIKeyUCGFTKBIJLQECS-UHFFFAOYSA-N
XLogP6.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.03
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane?
The IUPAC name of [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane (CID 90317169) is [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane.
What is the SMILES notation for [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane?
The canonical SMILES for [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane is C[Sn](C)(C)c1ccc(-c2c(F)c(F)c(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1.
What is the InChIKey of [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane?
The InChIKey is UCGFTKBIJLQECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F2N2S3.6CH3.2Sn/c15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8;;;;;;;;/h1-4H;6*1H3;;.
What are the key properties of [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane?
[5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane has a molecular weight of 662.03 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5,6-difluoro-4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-trimethylstannane is sourced from PubChem (CID 90317169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).