lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)

C28H23LaLiO20 — CID 153347534

IUPAClithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C([O-])c1cc(O)c(O)c(O)c1.[La].[Li+]
InChIInChI=1S/4C7H6O5.La.Li/c4*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h4*1-2,8-10H,(H,11,12);;/q;;;;;+1/p-1
InChIKeyYZCZIZONJGHOBV-UHFFFAOYSA-M
MW825.32 g/mol
LogP-2.32
Rot. Bonds4

About lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)

lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid) (PubChem CID 153347534) has the molecular formula C28H23LaLiO20 and a molecular weight of 825.32 g/mol. Its IUPAC name is lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid).

Molecular Properties

Compound Namelithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
PubChem CID153347534
Molecular FormulaC28H23LaLiO20
Molecular Weight825.32 g/mol
Exact Mass825.00
IUPAC Namelithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C([O-])c1cc(O)c(O)c(O)c1.[La].[Li+]
InChIInChI=1S/4C7H6O5.La.Li/c4*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h4*1-2,8-10H,(H,11,12);;/q;;;;;+1/p-1
InChIKeyYZCZIZONJGHOBV-UHFFFAOYSA-M
XLogP-2.32
TPSA394.79 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.32
LogP ≤ 5-2.32
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzoic acid
CID 370
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
CID 173368262
CID 173368262
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
3,5-dicarboxybenzoate
CID 5460728
CID 174741030
CID 174741030
lithium 5-carboxy-2,3-dihydroxyphenolate
CID 102269214

Frequently Asked Questions

What is the IUPAC name of lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)?
The IUPAC name of lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid) (CID 153347534) is lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid).
What is the SMILES notation for lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)?
The canonical SMILES for lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid) is O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C([O-])c1cc(O)c(O)c(O)c1.[La].[Li+].
What is the InChIKey of lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)?
The InChIKey is YZCZIZONJGHOBV-UHFFFAOYSA-M. The full InChI is InChI=1S/4C7H6O5.La.Li/c4*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h4*1-2,8-10H,(H,11,12);;/q;;;;;+1/p-1.
What are the key properties of lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)?
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid) has a molecular weight of 825.32 g/mol, XLogP of -2.32, 4 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid) is sourced from PubChem (CID 153347534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).