[acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate

C25H27O4Sb — CID 16687251

IUPAC[acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate
SMILESCC(=O)O[Sb](OC(C)=O)(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/3C7H7.2C2H4O2.Sb/c3*1-7-5-3-2-4-6-7;2*1-2(3)4;/h3*3-6H,1H3;2*1H3,(H,3,4);/q;;;;;+2/p-2
InChIKeyJIFLSIWFCCFZCQ-UHFFFAOYSA-L
MW513.25 g/mol
LogP3.16
Rot. Bonds5

About [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate

[acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate (PubChem CID 16687251) has the molecular formula C25H27O4Sb and a molecular weight of 513.25 g/mol. Its IUPAC name is [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate
PubChem CID16687251
Molecular FormulaC25H27O4Sb
Molecular Weight513.25 g/mol
Exact Mass512.09
IUPAC Name[acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate
SMILESCC(=O)O[Sb](OC(C)=O)(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/3C7H7.2C2H4O2.Sb/c3*1-7-5-3-2-4-6-7;2*1-2(3)4;/h3*3-6H,1H3;2*1H3,(H,3,4);/q;;;;;+2/p-2
InChIKeyJIFLSIWFCCFZCQ-UHFFFAOYSA-L
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate?
The IUPAC name of [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate (CID 16687251) is [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate.
What is the SMILES notation for [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate?
The canonical SMILES for [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate is CC(=O)O[Sb](OC(C)=O)(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate?
The InChIKey is JIFLSIWFCCFZCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H7.2C2H4O2.Sb/c3*1-7-5-3-2-4-6-7;2*1-2(3)4;/h3*3-6H,1H3;2*1H3,(H,3,4);/q;;;;;+2/p-2.
What are the key properties of [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate?
[acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate has a molecular weight of 513.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-tris(4-methylphenyl)-λ5-stibanyl] acetate is sourced from PubChem (CID 16687251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).