[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane

C26H30S4Sn2 — CID 87396530

IUPAC[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane
SMILESC[Sn](C)(C)c1ccc(C=C(/C(=C\c2cccs2)c2cccs2)c2ccc([Sn](C)(C)C)s2)s1
InChIInChI=1S/C20H12S4.6CH3.2Sn/c1-5-15(21-9-1)13-17(19-7-3-11-23-19)18(20-8-4-12-24-20)14-16-6-2-10-22-16;;;;;;;;/h1-9,11,13-14H;6*1H3;;/b17-13+,18-14?;;;;;;;;
InChIKeyLNZGSCJXTRXUBR-UPQUTKMMSA-N
MW708.22 g/mol
LogP8.80
Rot. Bonds7

About [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane

[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane (PubChem CID 87396530) has the molecular formula C26H30S4Sn2 and a molecular weight of 708.22 g/mol. Its IUPAC name is [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane
PubChem CID87396530
Molecular FormulaC26H30S4Sn2
Molecular Weight708.22 g/mol
Exact Mass709.93
IUPAC Name[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane
SMILESC[Sn](C)(C)c1ccc(C=C(/C(=C\c2cccs2)c2cccs2)c2ccc([Sn](C)(C)C)s2)s1
InChIInChI=1S/C20H12S4.6CH3.2Sn/c1-5-15(21-9-1)13-17(19-7-3-11-23-19)18(20-8-4-12-24-20)14-16-6-2-10-22-16;;;;;;;;/h1-9,11,13-14H;6*1H3;;/b17-13+,18-14?;;;;;;;;
InChIKeyLNZGSCJXTRXUBR-UPQUTKMMSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.22
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane?
The IUPAC name of [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane (CID 87396530) is [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane.
What is the SMILES notation for [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane?
The canonical SMILES for [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane is C[Sn](C)(C)c1ccc(C=C(/C(=C\c2cccs2)c2cccs2)c2ccc([Sn](C)(C)C)s2)s1.
What is the InChIKey of [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane?
The InChIKey is LNZGSCJXTRXUBR-UPQUTKMMSA-N. The full InChI is InChI=1S/C20H12S4.6CH3.2Sn/c1-5-15(21-9-1)13-17(19-7-3-11-23-19)18(20-8-4-12-24-20)14-16-6-2-10-22-16;;;;;;;;/h1-9,11,13-14H;6*1H3;;/b17-13+,18-14?;;;;;;;;.
What are the key properties of [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane?
[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane has a molecular weight of 708.22 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane is sourced from PubChem (CID 87396530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).