[5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane

C21H27O3PS2Sn — CID 177385377

IUPAC[5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
SMILESCCOP(=O)(OCC)c1ccc(-c2ccc(-c3ccc([Sn](C)(C)C)s3)s2)cc1
InChIInChI=1S/C18H18O3PS2.3CH3.Sn/c1-3-20-22(19,21-4-2)15-9-7-14(8-10-15)16-11-12-18(24-16)17-6-5-13-23-17;;;;/h5-12H,3-4H2,1-2H3;3*1H3;
InChIKeyUNDCWLBQJMCAOC-UHFFFAOYSA-N
MW541.26 g/mol
LogP6.58
Rot. Bonds8

About [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane

[5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane (PubChem CID 177385377) has the molecular formula C21H27O3PS2Sn and a molecular weight of 541.26 g/mol. Its IUPAC name is [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
PubChem CID177385377
Molecular FormulaC21H27O3PS2Sn
Molecular Weight541.26 g/mol
Exact Mass542.02
IUPAC Name[5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
SMILESCCOP(=O)(OCC)c1ccc(-c2ccc(-c3ccc([Sn](C)(C)C)s3)s2)cc1
InChIInChI=1S/C18H18O3PS2.3CH3.Sn/c1-3-20-22(19,21-4-2)15-9-7-14(8-10-15)16-11-12-18(24-16)17-6-5-13-23-17;;;;/h5-12H,3-4H2,1-2H3;3*1H3;
InChIKeyUNDCWLBQJMCAOC-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.26
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
The IUPAC name of [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane (CID 177385377) is [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane.
What is the SMILES notation for [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
The canonical SMILES for [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane is CCOP(=O)(OCC)c1ccc(-c2ccc(-c3ccc([Sn](C)(C)C)s3)s2)cc1.
What is the InChIKey of [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
The InChIKey is UNDCWLBQJMCAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3PS2.3CH3.Sn/c1-3-20-22(19,21-4-2)15-9-7-14(8-10-15)16-11-12-18(24-16)17-6-5-13-23-17;;;;/h5-12H,3-4H2,1-2H3;3*1H3;.
What are the key properties of [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
[5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane has a molecular weight of 541.26 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(4-diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane is sourced from PubChem (CID 177385377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).