bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate

C66H72ClFe2N12NbO25 — CID 139150428

About bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate

bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate (PubChem CID 139150428) has the molecular formula C66H72ClFe2N12NbO25 and a molecular weight of 1673.41 g/mol. Its IUPAC name is bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate.

Molecular Properties

• Compound Name: bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate
• PubChem CID: 139150428
• Molecular Formula: C66H72ClFe2N12NbO25
• Molecular Weight: 1673.41 g/mol
• Exact Mass: 1672.22
• IUPAC Name: bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Fe+3].[Fe+3].[Nb+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/6C10H8N2.3C2H2O4.ClH.2Fe.Nb.12H2O.O/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*3-1(4)2(5)6;;;;;;;;;;;;;;;;;/h6*1-8H;3*(H,3,4)(H,5,6);1H;;;;12*1H2;/q;;;;;;;;;;3*+3;;;;;;;;;;;;;-2/p-7
• InChIKey: ZKOVKWQFZBHPFK-UHFFFAOYSA-G
• XLogP: -10.70
• TPSA: 801.96 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1673.41
LogP ≤ 5	-10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?

The IUPAC name of bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate (CID 139150428) is bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate.

What is the SMILES notation for bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?

The canonical SMILES for bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Fe+3].[Fe+3].[Nb+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?

The InChIKey is ZKOVKWQFZBHPFK-UHFFFAOYSA-G. The full InChI is InChI=1S/6C10H8N2.3C2H2O4.ClH.2Fe.Nb.12H2O.O/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*3-1(4)2(5)6;;;;;;;;;;;;;;;;;/h6*1-8H;3*(H,3,4)(H,5,6);1H;;;;12*1H2;/q;;;;;;;;;;3*+3;;;;;;;;;;;;;-2/p-7.

What are the key properties of bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?

bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate has a molecular weight of 1673.41 g/mol, XLogP of -10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate is sourced from PubChem (CID 139150428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).