bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)

C21H27BiO15 — CID 170844576

IUPACbismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(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.[Bi+3].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/3C7H6O5.Bi.6H2/c3*8-4-1-3(7(11)12)2-5(9)6(4)10;;;;;;;/h3*1-2,8-10H,(H,11,12);;6*1H/q;;;+3;;;;;;/p-3
InChIKeyUZDRVWAJOUAWSA-UHFFFAOYSA-K
MW728.41 g/mol
LogP0.70
Rot. Bonds3

About bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)

bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid) (PubChem CID 170844576) has the molecular formula C21H27BiO15 and a molecular weight of 728.41 g/mol. Its IUPAC name is bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid).

Molecular Properties

Compound Namebismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)
PubChem CID170844576
Molecular FormulaC21H27BiO15
Molecular Weight728.41 g/mol
Exact Mass728.12
IUPAC Namebismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(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.[Bi+3].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/3C7H6O5.Bi.6H2/c3*8-4-1-3(7(11)12)2-5(9)6(4)10;;;;;;;/h3*1-2,8-10H,(H,11,12);;6*1H/q;;;+3;;;;;;/p-3
InChIKeyUZDRVWAJOUAWSA-UHFFFAOYSA-K
XLogP0.70
TPSA302.46 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.41
LogP ≤ 50.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)?
The IUPAC name of bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid) (CID 170844576) is bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid).
What is the SMILES notation for bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)?
The canonical SMILES for bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(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.[Bi+3].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)?
The InChIKey is UZDRVWAJOUAWSA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O5.Bi.6H2/c3*8-4-1-3(7(11)12)2-5(9)6(4)10;;;;;;;/h3*1-2,8-10H,(H,11,12);;6*1H/q;;;+3;;;;;;/p-3.
What are the key properties of bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)?
bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid) has a molecular weight of 728.41 g/mol, XLogP of 0.70, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid) is sourced from PubChem (CID 170844576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).