acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate

C54H41F12FeN7O2P2 — CID 139152439

About acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate

acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate (PubChem CID 139152439) has the molecular formula C54H41F12FeN7O2P2 and a molecular weight of 1165.74 g/mol. Its IUPAC name is acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate.

Molecular Properties

• Compound Name: acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
• PubChem CID: 139152439
• Molecular Formula: C54H41F12FeN7O2P2
• Molecular Weight: 1165.74 g/mol
• Exact Mass: 1165.20
• IUPAC Name: acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
• SMILES: CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(-c2cc(OCc3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C26H19N3O.C2H3N.2F6P.Fe/c2*1-2-8-21-15-19(11-12-20(21)7-1)18-30-22-16-25(23-9-3-5-13-27-23)29-26(17-22)24-10-4-6-14-28-24;1-2-3;2*1-7(2,3,4,5)6;/h2*1-17H,18H2;1H3;;;/q;;;2*-1;+2
• InChIKey: HKKOHLBGEASDNS-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 119.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.74
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate?

The IUPAC name of acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate (CID 139152439) is acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate.

What is the SMILES notation for acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate?

The canonical SMILES for acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate is CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(-c2cc(OCc3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1.

What is the InChIKey of acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate?

The InChIKey is HKKOHLBGEASDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19N3O.C2H3N.2F6P.Fe/c2*1-2-8-21-15-19(11-12-20(21)7-1)18-30-22-16-25(23-9-3-5-13-27-23)29-26(17-22)24-10-4-6-14-28-24;1-2-3;2*1-7(2,3,4,5)6;/h2*1-17H,18H2;1H3;;;/q;;;2*-1;+2.

What are the key properties of acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate?

acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate has a molecular weight of 1165.74 g/mol, XLogP of 19.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate is sourced from PubChem (CID 139152439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).