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

C74H64Cl4Fe2N20O18 — CID 139169280

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

bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate (PubChem CID 139169280) has the molecular formula C74H64Cl4Fe2N20O18 and a molecular weight of 1774.95 g/mol. Its IUPAC name is bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate.

Molecular Properties

• Compound Name: bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate
• PubChem CID: 139169280
• Molecular Formula: C74H64Cl4Fe2N20O18
• Molecular Weight: 1774.95 g/mol
• Exact Mass: 1772.22
• IUPAC Name: bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate
• SMILES: CC(C)=O.CC(C)=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/4C17H13N5.2C3H6O.4ClHO4.2Fe/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;2*1-3(2)4;4*2-1(3,4)5;;/h4*1-12H,(H,18,20);2*1-2H3;4*(H,2,3,4,5);;/q;;;;;;;;;;2*+2/p-4
• InChIKey: WJPWTEVVGPAJSW-UHFFFAOYSA-J
• XLogP: -4.54
• TPSA: 640.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1774.95
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

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);bis(propan-2-one);tetraperchlorate?

The IUPAC name of bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate (CID 139169280) is bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate.

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

The canonical SMILES for bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate is CC(C)=O.CC(C)=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);bis(propan-2-one);tetraperchlorate?

The InChIKey is WJPWTEVVGPAJSW-UHFFFAOYSA-J. The full InChI is InChI=1S/4C17H13N5.2C3H6O.4ClHO4.2Fe/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;2*1-3(2)4;4*2-1(3,4)5;;/h4*1-12H,(H,18,20);2*1-2H3;4*(H,2,3,4,5);;/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);bis(propan-2-one);tetraperchlorate?

bis(iron(2+));tetrakis(2-(3-phenylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyridine);bis(propan-2-one);tetraperchlorate has a molecular weight of 1774.95 g/mol, XLogP of -4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 34 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);bis(propan-2-one);tetraperchlorate is sourced from PubChem (CID 139169280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).