tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate

C36H30N8O17Zr — CID 139144835

IUPACtetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate
SMILESO.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Zr+4].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/4C7H6N2.4C2H2O4.H2O.Zr/c4*1-2-4-7-6(3-1)8-5-9-7;4*3-1(4)2(5)6;;/h4*1-5H,(H,8,9);4*(H,3,4)(H,5,6);1H2;/q;;;;;;;;;+4/p-4
InChIKeyYYKJUCVUQRUUED-UHFFFAOYSA-J
MW937.90 g/mol
LogP-10.95
Rot. Bonds

About tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate

tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate (PubChem CID 139144835) has the molecular formula C36H30N8O17Zr and a molecular weight of 937.90 g/mol. Its IUPAC name is tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate.

Molecular Properties

Compound Nametetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate
PubChem CID139144835
Molecular FormulaC36H30N8O17Zr
Molecular Weight937.90 g/mol
Exact Mass936.08
IUPAC Nametetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate
SMILESO.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Zr+4].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/4C7H6N2.4C2H2O4.H2O.Zr/c4*1-2-4-7-6(3-1)8-5-9-7;4*3-1(4)2(5)6;;/h4*1-5H,(H,8,9);4*(H,3,4)(H,5,6);1H2;/q;;;;;;;;;+4/p-4
InChIKeyYYKJUCVUQRUUED-UHFFFAOYSA-J
XLogP-10.95
TPSA472.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.90
LogP ≤ 5-10.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate?
The IUPAC name of tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate (CID 139144835) is tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate.
What is the SMILES notation for tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate?
The canonical SMILES for tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate is O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Zr+4].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate?
The InChIKey is YYKJUCVUQRUUED-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6N2.4C2H2O4.H2O.Zr/c4*1-2-4-7-6(3-1)8-5-9-7;4*3-1(4)2(5)6;;/h4*1-5H,(H,8,9);4*(H,3,4)(H,5,6);1H2;/q;;;;;;;;;+4/p-4.
What are the key properties of tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate?
tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate has a molecular weight of 937.90 g/mol, XLogP of -10.95, 0 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate is sourced from PubChem (CID 139144835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).