tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane

C31H64F3O3PSn2 — CID 177469795

IUPACtributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C(/P(=O)(OCC)OCC)[Sn](CCCC)(CCCC)CCCC)C(F)(F)F
InChIInChI=1S/C7H10F3O3P.6C4H9.2Sn/c1-3-12-14(11,13-4-2)6-5-7(8,9)10;6*1-3-4-2;;/h3-4H2,1-2H3;6*1,3-4H2,2H3;;
InChIKeyKDQYAUFFOQOQOQ-UHFFFAOYSA-N
MW810.24 g/mol
LogP12.85
Rot. Bonds25

About tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane

tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane (PubChem CID 177469795) has the molecular formula C31H64F3O3PSn2 and a molecular weight of 810.24 g/mol. Its IUPAC name is tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane
PubChem CID177469795
Molecular FormulaC31H64F3O3PSn2
Molecular Weight810.24 g/mol
Exact Mass812.26
IUPAC Nametributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C(/P(=O)(OCC)OCC)[Sn](CCCC)(CCCC)CCCC)C(F)(F)F
InChIInChI=1S/C7H10F3O3P.6C4H9.2Sn/c1-3-12-14(11,13-4-2)6-5-7(8,9)10;6*1-3-4-2;;/h3-4H2,1-2H3;6*1,3-4H2,2H3;;
InChIKeyKDQYAUFFOQOQOQ-UHFFFAOYSA-N
XLogP12.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.24
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-enyl]stannane
CID 134974432
CID 135042803
CID 135042803
2-Diethoxyphosphoryl-1,1,1-trifluoro-4-methylpenta-2,3-diene
CID 102260717
tributyl-[(E)-1-diethoxyphosphoryl-3,3-difluoro-1-tributylstannylprop-1-en-2-yl]stannane
CID 44518589
tributyl-[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane
CID 44519094
tributyl-[(E)-1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-enyl]stannane
CID 177508072

Frequently Asked Questions

What is the IUPAC name of tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane?
The IUPAC name of tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane (CID 177469795) is tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane.
What is the SMILES notation for tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane?
The canonical SMILES for tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)/C(=C(/P(=O)(OCC)OCC)[Sn](CCCC)(CCCC)CCCC)C(F)(F)F.
What is the InChIKey of tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane?
The InChIKey is KDQYAUFFOQOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3O3P.6C4H9.2Sn/c1-3-12-14(11,13-4-2)6-5-7(8,9)10;6*1-3-4-2;;/h3-4H2,1-2H3;6*1,3-4H2,2H3;;.
What are the key properties of tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane?
tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane has a molecular weight of 810.24 g/mol, XLogP of 12.85, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-tributylstannylprop-1-en-2-yl]stannane is sourced from PubChem (CID 177469795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).