tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane

C37H68O6P2S2Sn — CID 59155831

IUPACtributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane
SMILESCCCCOP(=O)(OCCCC)c1cc(C)sc1-c1cc(P(=O)(OCCCC)OCCCC)c([Sn](CCCC)(CCCC)CCCC)s1
InChIInChI=1S/C25H41O6P2S2.3C4H9.Sn/c1-6-10-14-28-32(26,29-15-11-7-2)22-19-24(34-20-22)25-23(18-21(5)35-25)33(27,30-16-12-8-3)31-17-13-9-4;3*1-3-4-2;/h18-19H,6-17H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyCPBJNNXUSCZIHE-UHFFFAOYSA-N
MW853.74 g/mol
LogP12.74
Rot. Bonds29

About tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane

tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane (PubChem CID 59155831) has the molecular formula C37H68O6P2S2Sn and a molecular weight of 853.74 g/mol. Its IUPAC name is tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane
PubChem CID59155831
Molecular FormulaC37H68O6P2S2Sn
Molecular Weight853.74 g/mol
Exact Mass854.30
IUPAC Nametributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane
SMILESCCCCOP(=O)(OCCCC)c1cc(C)sc1-c1cc(P(=O)(OCCCC)OCCCC)c([Sn](CCCC)(CCCC)CCCC)s1
InChIInChI=1S/C25H41O6P2S2.3C4H9.Sn/c1-6-10-14-28-32(26,29-15-11-7-2)22-19-24(34-20-22)25-23(18-21(5)35-25)33(27,30-16-12-8-3)31-17-13-9-4;3*1-3-4-2;/h18-19H,6-17H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyCPBJNNXUSCZIHE-UHFFFAOYSA-N
XLogP12.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.74
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethoxyphosphorylmethyl)-5-thiophen-2-ylthiophene
CID 57553072
2-(4-Diethoxyphosphorylbutyl)-5-[5-[5-[5-[5-[5-(4-diethoxyphosphorylbutyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 11297488
[5-(5-Diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 177384544
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-[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-methylthiophen-2-yl)stannane
CID 59155834
3-Diethoxyphosphoryl-5-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-2-methylthiophene
CID 59155838
3-Diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155843
4,3'-Bis(diethoxyphosphoryl)-[2,2']-bithiophene
CID 59155848

Frequently Asked Questions

What is the IUPAC name of tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane?
The IUPAC name of tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane (CID 59155831) is tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane.
What is the SMILES notation for tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane?
The canonical SMILES for tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane is CCCCOP(=O)(OCCCC)c1cc(C)sc1-c1cc(P(=O)(OCCCC)OCCCC)c([Sn](CCCC)(CCCC)CCCC)s1.
What is the InChIKey of tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane?
The InChIKey is CPBJNNXUSCZIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41O6P2S2.3C4H9.Sn/c1-6-10-14-28-32(26,29-15-11-7-2)22-19-24(34-20-22)25-23(18-21(5)35-25)33(27,30-16-12-8-3)31-17-13-9-4;3*1-3-4-2;/h18-19H,6-17H2,1-5H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane?
tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane has a molecular weight of 853.74 g/mol, XLogP of 12.74, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane is sourced from PubChem (CID 59155831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).