bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate

C78H64Cl4Fe2N20O18 — CID 139173832

About bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate

bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate (PubChem CID 139173832) has the molecular formula C78H64Cl4Fe2N20O18 and a molecular weight of 1822.99 g/mol. Its IUPAC name is bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate.

Molecular Properties

• Compound Name: bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate
• PubChem CID: 139173832
• Molecular Formula: C78H64Cl4Fe2N20O18
• Molecular Weight: 1822.99 g/mol
• Exact Mass: 1820.22
• IUPAC Name: bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);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(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1
• InChI: InChI=1S/4C18H13N5.2C3H6O.4ClHO4.2Fe/c4*1-3-11-19-14(6-1)16-8-5-9-18(21-16)23-13-10-17(22-23)15-7-2-4-12-20-15;2*1-3(2)4;4*2-1(3,4)5;;/h4*1-13H;2*1-2H3;4*(H,2,3,4,5);;/q;;;;;;;;;;2*+2/p-4
• InChIKey: BJMIGXZHFDJINN-UHFFFAOYSA-J
• XLogP: -4.27
• TPSA: 629.06 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1822.99
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate?

The IUPAC name of bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate (CID 139173832) is bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate.

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

The canonical SMILES for bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);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(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(-n3ccc(-c4ccccn4)n3)n2)nc1.

What is the InChIKey of bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate?

The InChIKey is BJMIGXZHFDJINN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H13N5.2C3H6O.4ClHO4.2Fe/c4*1-3-11-19-14(6-1)16-8-5-9-18(21-16)23-13-10-17(22-23)15-7-2-4-12-20-15;2*1-3(2)4;4*2-1(3,4)5;;/h4*1-13H;2*1-2H3;4*(H,2,3,4,5);;/q;;;;;;;;;;2*+2/p-4.

What are the key properties of bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate?

bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate has a molecular weight of 1822.99 g/mol, XLogP of -4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));bis(propan-2-one);tetrakis(2-pyridin-2-yl-6-(3-pyridin-2-ylpyrazol-1-yl)pyridine);tetraperchlorate is sourced from PubChem (CID 139173832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).