tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane

C28H50O6P2S2Sn — CID 59155865

IUPACtributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(P(=O)(OCC)OCC)c(-c2sccc2P(=O)(OCC)OCC)s1
InChIInChI=1S/C16H23O6P2S2.3C4H9.Sn/c1-5-19-23(17,20-6-2)13-9-11-25-15(13)16-14(10-12-26-16)24(18,21-7-3)22-8-4;3*1-3-4-2;/h9-11H,5-8H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyKWIXGNMBXOGSBZ-UHFFFAOYSA-N
MW727.50 g/mol
LogP9.32
Rot. Bonds21

About tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane

tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane (PubChem CID 59155865) has the molecular formula C28H50O6P2S2Sn and a molecular weight of 727.50 g/mol. Its IUPAC name is tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane
PubChem CID59155865
Molecular FormulaC28H50O6P2S2Sn
Molecular Weight727.50 g/mol
Exact Mass728.15
IUPAC Nametributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(P(=O)(OCC)OCC)c(-c2sccc2P(=O)(OCC)OCC)s1
InChIInChI=1S/C16H23O6P2S2.3C4H9.Sn/c1-5-19-23(17,20-6-2)13-9-11-25-15(13)16-14(10-12-26-16)24(18,21-7-3)22-8-4;3*1-3-4-2;/h9-11H,5-8H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyKWIXGNMBXOGSBZ-UHFFFAOYSA-N
XLogP9.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.50
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethoxyphosphorylmethyl)-5-thiophen-2-ylthiophene
CID 57553072
2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 139248890
[5-(5-Diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 177384544
Diethyl-4-(2-thienyl)butylphosphonate
CID 18680340
3-Diethoxyphosphoryl-4-dimethylphosphoryl-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155808
3-Diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155810
3-Diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene
CID 59155812
3,4-Bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
CID 59155819
3-Diethoxyphosphoryl-[2,2']-bithiophene
CID 59155828
5,5''-Diiodo-3',4'-bis(diethoxyphosphoryl)-[2,2';5',2'']-terthiophene
CID 59155829
5-(Tributylstannyl)-4,3'-bis(diethoxyphosphoryl)-[2,2']-bithiophene
CID 59155830
Tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane
CID 59155831

Frequently Asked Questions

What is the IUPAC name of tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane?
The IUPAC name of tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane (CID 59155865) is tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane.
What is the SMILES notation for tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane?
The canonical SMILES for tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cc(P(=O)(OCC)OCC)c(-c2sccc2P(=O)(OCC)OCC)s1.
What is the InChIKey of tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane?
The InChIKey is KWIXGNMBXOGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O6P2S2.3C4H9.Sn/c1-5-19-23(17,20-6-2)13-9-11-25-15(13)16-14(10-12-26-16)24(18,21-7-3)22-8-4;3*1-3-4-2;/h9-11H,5-8H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane?
tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane has a molecular weight of 727.50 g/mol, XLogP of 9.32, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]stannane is sourced from PubChem (CID 59155865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).