dialuminum;tris((2-nonylphenyl) phosphate)

C45H69Al2O12P3 — CID 173352283

IUPACdialuminum;tris((2-nonylphenyl) phosphate)
SMILESCCCCCCCCCc1ccccc1OP(=O)([O-])[O-].CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/3C15H25O4P.2Al/c3*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18;;/h3*9-10,12-13H,2-8,11H2,1H3,(H2,16,17,18);;/q;;;2*+3/p-6
InChIKeySTMMYIMZNOVVNZ-UHFFFAOYSA-H
MW948.92 g/mol
LogP8.80
Rot. Bonds30

About dialuminum;tris((2-nonylphenyl) phosphate)

dialuminum;tris((2-nonylphenyl) phosphate) (PubChem CID 173352283) has the molecular formula C45H69Al2O12P3 and a molecular weight of 948.92 g/mol. Its IUPAC name is dialuminum;tris((2-nonylphenyl) phosphate).

Molecular Properties

Compound Namedialuminum;tris((2-nonylphenyl) phosphate)
PubChem CID173352283
Molecular FormulaC45H69Al2O12P3
Molecular Weight948.92 g/mol
Exact Mass948.36
IUPAC Namedialuminum;tris((2-nonylphenyl) phosphate)
SMILESCCCCCCCCCc1ccccc1OP(=O)([O-])[O-].CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/3C15H25O4P.2Al/c3*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18;;/h3*9-10,12-13H,2-8,11H2,1H3,(H2,16,17,18);;/q;;;2*+3/p-6
InChIKeySTMMYIMZNOVVNZ-UHFFFAOYSA-H
XLogP8.80
TPSA217.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.92
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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sodium;hydride;(2-octylphenyl) dihydrogen phosphate
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bis(2-hexylphenyl) hydrogen phosphate
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(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
bis(bis(2-butylphenyl) phosphate);nickel(2+)
CID 88827321
zinc (2-octylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 70606516
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
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Frequently Asked Questions

What is the IUPAC name of dialuminum;tris((2-nonylphenyl) phosphate)?
The IUPAC name of dialuminum;tris((2-nonylphenyl) phosphate) (CID 173352283) is dialuminum;tris((2-nonylphenyl) phosphate).
What is the SMILES notation for dialuminum;tris((2-nonylphenyl) phosphate)?
The canonical SMILES for dialuminum;tris((2-nonylphenyl) phosphate) is CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].CCCCCCCCCc1ccccc1OP(=O)([O-])[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris((2-nonylphenyl) phosphate)?
The InChIKey is STMMYIMZNOVVNZ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C15H25O4P.2Al/c3*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18;;/h3*9-10,12-13H,2-8,11H2,1H3,(H2,16,17,18);;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris((2-nonylphenyl) phosphate)?
dialuminum;tris((2-nonylphenyl) phosphate) has a molecular weight of 948.92 g/mol, XLogP of 8.80, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris((2-nonylphenyl) phosphate) is sourced from PubChem (CID 173352283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).