bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate

C44H34Cl2Fe2N8O12 — CID 139162090

About bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate

bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate (PubChem CID 139162090) has the molecular formula C44H34Cl2Fe2N8O12 and a molecular weight of 1049.40 g/mol. Its IUPAC name is bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate.

Molecular Properties

• Compound Name: bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate
• PubChem CID: 139162090
• Molecular Formula: C44H34Cl2Fe2N8O12
• Molecular Weight: 1049.40 g/mol
• Exact Mass: 1048.04
• IUPAC Name: bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate
• SMILES: COC([O-])(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.COC([O-])(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C22H17N4O2.2ClHO4.2Fe/c2*1-28-22(27,20-12-6-10-18(25-20)16-8-2-4-14-23-16)21-13-7-11-19(26-21)17-9-3-5-15-24-17;2*2-1(3,4)5;;/h2*2-15H,1H3;2*(H,2,3,4,5);;/q2*-1;;;2*+2/p-2
• InChIKey: FWYWHDSOEHYYRN-UHFFFAOYSA-L
• XLogP: -3.90
• TPSA: 352.18 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.40
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate?

The IUPAC name of bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate (CID 139162090) is bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate.

What is the SMILES notation for bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate?

The canonical SMILES for bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate is COC([O-])(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.COC([O-])(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate?

The InChIKey is FWYWHDSOEHYYRN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H17N4O2.2ClHO4.2Fe/c2*1-28-22(27,20-12-6-10-18(25-20)16-8-2-4-14-23-16)21-13-7-11-19(26-21)17-9-3-5-15-24-17;2*2-1(3,4)5;;/h2*2-15H,1H3;2*(H,2,3,4,5);;/q2*-1;;;2*+2/p-2.

What are the key properties of bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate?

bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate has a molecular weight of 1049.40 g/mol, XLogP of -3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate is sourced from PubChem (CID 139162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).