acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate

C28H29Cl2FeN11O8 — CID 139149960

About acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate

acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate (PubChem CID 139149960) has the molecular formula C28H29Cl2FeN11O8 and a molecular weight of 774.36 g/mol. Its IUPAC name is acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate.

Molecular Properties

• Compound Name: acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate
• PubChem CID: 139149960
• Molecular Formula: C28H29Cl2FeN11O8
• Molecular Weight: 774.36 g/mol
• Exact Mass: 773.09
• IUPAC Name: acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate
• SMILES: CC#N.Cn1ccnc1Cn1ccc(-c2ccccn2)n1.Cn1ccnc1Cn1ccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C13H13N5.C2H3N.2ClHO4.Fe/c2*1-17-9-7-15-13(17)10-18-8-5-12(16-18)11-4-2-3-6-14-11;1-2-3;2*2-1(3,4)5;/h2*2-9H,10H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
• InChIKey: GGLXYGWPPWHQCK-UHFFFAOYSA-L
• XLogP: -5.53
• TPSA: 305.33 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.36
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate?

The IUPAC name of acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate (CID 139149960) is acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate.

What is the SMILES notation for acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate?

The canonical SMILES for acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate is CC#N.Cn1ccnc1Cn1ccc(-c2ccccn2)n1.Cn1ccnc1Cn1ccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate?

The InChIKey is GGLXYGWPPWHQCK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H13N5.C2H3N.2ClHO4.Fe/c2*1-17-9-7-15-13(17)10-18-8-5-12(16-18)11-4-2-3-6-14-11;1-2-3;2*2-1(3,4)5;/h2*2-9H,10H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2.

What are the key properties of acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate?

acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate has a molecular weight of 774.36 g/mol, XLogP of -5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate is sourced from PubChem (CID 139149960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).