bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate

C68H54Cl4Fe2N20O17 — CID 139169281

About bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate

bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate (PubChem CID 139169281) has the molecular formula C68H54Cl4Fe2N20O17 and a molecular weight of 1676.80 g/mol. Its IUPAC name is bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate.

Molecular Properties

• Compound Name: bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate
• PubChem CID: 139169281
• Molecular Formula: C68H54Cl4Fe2N20O17
• Molecular Weight: 1676.80 g/mol
• Exact Mass: 1674.14
• IUPAC Name: bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate
• SMILES: O.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1
• InChI: InChI=1S/4C17H13N5.4ClHO4.2Fe.H2O/c4*1-2-5-13(6-3-1)14-10-12-22(21-14)17-8-4-7-15(19-17)16-9-11-18-20-16;4*2-1(3,4)5;;;/h4*1-12H,(H,18,20);4*(H,2,3,4,5);;;1H2/q;;;;;;;;2*+2;/p-4
• InChIKey: ISFDZBAHFBEGDB-UHFFFAOYSA-J
• XLogP: -6.56
• TPSA: 638.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1676.80
LogP ≤ 5	-6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate?

The IUPAC name of bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate (CID 139169281) is bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate.

What is the SMILES notation for bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate?

The canonical SMILES for bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate is O.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.c1ccc(-c2ccn(-c3cccc(-c4cc[nH]n4)n3)n2)cc1.

What is the InChIKey of bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate?

The InChIKey is ISFDZBAHFBEGDB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C17H13N5.4ClHO4.2Fe.H2O/c4*1-2-5-13(6-3-1)14-10-12-22(21-14)17-8-4-7-15(19-17)16-9-11-18-20-16;4*2-1(3,4)5;;;/h4*1-12H,(H,18,20);4*(H,2,3,4,5);;;1H2/q;;;;;;;;2*+2;/p-4.

What are the key properties of bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate?

bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate has a molecular weight of 1676.80 g/mol, XLogP of -6.56, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);tetraperchlorate;hydrate is sourced from PubChem (CID 139169281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).