dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)

C72H72Al2O12Si3 — CID 19099053

IUPACdialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Al+3].[Al+3].[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/3C18H15OSi.3C6H10O3.2Al/c3*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-5(4(2)7)6(8)9;;/h3*1-15H;3*5H,3H2,1-2H3,(H,8,9);;/q3*-1;;;;2*+3/p-3
InChIKeyWIIADGRHQZEVFE-UHFFFAOYSA-K
MW1267.58 g/mol
LogP0.33
Rot. Bonds18

About dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)

dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane) (PubChem CID 19099053) has the molecular formula C72H72Al2O12Si3 and a molecular weight of 1267.58 g/mol. Its IUPAC name is dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane).

Molecular Properties

Compound Namedialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
PubChem CID19099053
Molecular FormulaC72H72Al2O12Si3
Molecular Weight1267.58 g/mol
Exact Mass1266.40
IUPAC Namedialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Al+3].[Al+3].[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/3C18H15OSi.3C6H10O3.2Al/c3*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-5(4(2)7)6(8)9;;/h3*1-15H;3*5H,3H2,1-2H3,(H,8,9);;/q3*-1;;;;2*+3/p-3
InChIKeyWIIADGRHQZEVFE-UHFFFAOYSA-K
XLogP0.33
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.58
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 174056917
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
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CID 157191981
sodium 2-benzoylbutanoate
CID 67926417
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
2-(C-methyl-N-phenylcarbonimidoyl)pentanoate
CID 23175558
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
magnesium 2-ethylpropanedioate
CID 22261989
N-[1-[dimethyl(phenyl)silyl]propyl]-N-methylacetamide
CID 10857870

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)?
The IUPAC name of dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane) (CID 19099053) is dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane).
What is the SMILES notation for dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)?
The canonical SMILES for dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane) is CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Al+3].[Al+3].[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)?
The InChIKey is WIIADGRHQZEVFE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15OSi.3C6H10O3.2Al/c3*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-5(4(2)7)6(8)9;;/h3*1-15H;3*5H,3H2,1-2H3,(H,8,9);;/q3*-1;;;;2*+3/p-3.
What are the key properties of dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)?
dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane) has a molecular weight of 1267.58 g/mol, XLogP of 0.33, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane) is sourced from PubChem (CID 19099053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).