bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate

C44H32B2Cl2F8FeN6 — CID 139043754

About bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate

bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate (PubChem CID 139043754) has the molecular formula C44H32B2Cl2F8FeN6 and a molecular weight of 945.14 g/mol. Its IUPAC name is bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate.

Molecular Properties

• Compound Name: bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate
• PubChem CID: 139043754
• Molecular Formula: C44H32B2Cl2F8FeN6
• Molecular Weight: 945.14 g/mol
• Exact Mass: 944.15
• IUPAC Name: bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate
• SMILES: ClCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.ClCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
• InChI: InChI=1S/2C22H16ClN3.2BF4.Fe/c2*23-15-16-7-9-17(10-8-16)18-13-21(19-5-1-3-11-24-19)26-22(14-18)20-6-2-4-12-25-20;2*2-1(3,4)5;/h2*1-14H,15H2;;;/q;;2*-1;+2
• InChIKey: IIWITTIBQIJRBB-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.14
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate?

The IUPAC name of bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate (CID 139043754) is bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate.

What is the SMILES notation for bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate?

The canonical SMILES for bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate is ClCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.ClCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].

What is the InChIKey of bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate?

The InChIKey is IIWITTIBQIJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16ClN3.2BF4.Fe/c2*23-15-16-7-9-17(10-8-16)18-13-21(19-5-1-3-11-24-19)26-22(14-18)20-6-2-4-12-25-20;2*2-1(3,4)5;/h2*1-14H,15H2;;;/q;;2*-1;+2.

What are the key properties of bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate?

bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate has a molecular weight of 945.14 g/mol, XLogP of 13.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139043754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).