aluminum tris(2-carboxy-6-formylphenolate)

C24H15AlO12 — CID 173060925

IUPACaluminum tris(2-carboxy-6-formylphenolate)
SMILESO=Cc1cccc(C(=O)O)c1[O-].O=Cc1cccc(C(=O)O)c1[O-].O=Cc1cccc(C(=O)O)c1[O-].[Al+3]
InChIInChI=1S/3C8H6O4.Al/c3*9-4-5-2-1-3-6(7(5)10)8(11)12;/h3*1-4,10H,(H,11,12);/q;;;+3/p-3
InChIKeyBACJHDSTKVVMJV-UHFFFAOYSA-K
MW522.35 g/mol
LogP0.43
Rot. Bonds6

About aluminum tris(2-carboxy-6-formylphenolate)

aluminum tris(2-carboxy-6-formylphenolate) (PubChem CID 173060925) has the molecular formula C24H15AlO12 and a molecular weight of 522.35 g/mol. Its IUPAC name is aluminum tris(2-carboxy-6-formylphenolate).

Molecular Properties

Compound Namealuminum tris(2-carboxy-6-formylphenolate)
PubChem CID173060925
Molecular FormulaC24H15AlO12
Molecular Weight522.35 g/mol
Exact Mass522.04
IUPAC Namealuminum tris(2-carboxy-6-formylphenolate)
SMILESO=Cc1cccc(C(=O)O)c1[O-].O=Cc1cccc(C(=O)O)c1[O-].O=Cc1cccc(C(=O)O)c1[O-].[Al+3]
InChIInChI=1S/3C8H6O4.Al/c3*9-4-5-2-1-3-6(7(5)10)8(11)12;/h3*1-4,10H,(H,11,12);/q;;;+3/p-3
InChIKeyBACJHDSTKVVMJV-UHFFFAOYSA-K
XLogP0.43
TPSA232.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-carboxy-6-(hydroxyiminomethyl)phenolate
CID 135480902
3-formyl-2-iodobenzoic acid
CID 71422161
2-formylbenzoic acid;methoxymethane
CID 90858085
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
2,3-dibenzoylbenzaldehyde
CID 54496315
2-(3-formyl-2-phenylbenzoyl)benzoic acid
CID 54165069
2-(2-formylanilino)benzoic acid
CID 54432432
3,6-dicarboxybenzene-1,2-diolate;manganese(2+)
CID 67068164
formic acid;phthalic acid
CID 159829564
1,8-diformylnaphthalene-2-carboxylic acid
CID 87507167
calcium bis(2-carboxy-6-methoxyphenolate)
CID 158722601
3-acetyl-2-hydroxybenzaldehyde
CID 10975813

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-carboxy-6-formylphenolate)?
The IUPAC name of aluminum tris(2-carboxy-6-formylphenolate) (CID 173060925) is aluminum tris(2-carboxy-6-formylphenolate).
What is the SMILES notation for aluminum tris(2-carboxy-6-formylphenolate)?
The canonical SMILES for aluminum tris(2-carboxy-6-formylphenolate) is O=Cc1cccc(C(=O)O)c1[O-].O=Cc1cccc(C(=O)O)c1[O-].O=Cc1cccc(C(=O)O)c1[O-].[Al+3].
What is the InChIKey of aluminum tris(2-carboxy-6-formylphenolate)?
The InChIKey is BACJHDSTKVVMJV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H6O4.Al/c3*9-4-5-2-1-3-6(7(5)10)8(11)12;/h3*1-4,10H,(H,11,12);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-carboxy-6-formylphenolate)?
aluminum tris(2-carboxy-6-formylphenolate) has a molecular weight of 522.35 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-carboxy-6-formylphenolate) is sourced from PubChem (CID 173060925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).