bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate

C34H42F12FeN10P2 — CID 139134037

About bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate

bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate (PubChem CID 139134037) has the molecular formula C34H42F12FeN10P2 and a molecular weight of 936.55 g/mol. Its IUPAC name is bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate
• PubChem CID: 139134037
• Molecular Formula: C34H42F12FeN10P2
• Molecular Weight: 936.55 g/mol
• Exact Mass: 936.22
• IUPAC Name: bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate
• SMILES: Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2]
• InChI: InChI=1S/2C17H21N5.2F6P.Fe/c2*1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;2*1-7(2,3,4,5)6;/h2*5-9H,10-11H2,1-4H3;;;/q;;2*-1;+2
• InChIKey: LASOWUMZJSZWBC-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 97.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.55
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate?

The IUPAC name of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate (CID 139134037) is bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate.

What is the SMILES notation for bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate?

The canonical SMILES for bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate is Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].

What is the InChIKey of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate?

The InChIKey is LASOWUMZJSZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N5.2F6P.Fe/c2*1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;2*1-7(2,3,4,5)6;/h2*5-9H,10-11H2,1-4H3;;;/q;;2*-1;+2.

What are the key properties of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate?

bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate has a molecular weight of 936.55 g/mol, XLogP of 12.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate is sourced from PubChem (CID 139134037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).