bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate

C32H24Cl3FeN12O12- — CID 42646033

About bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate

bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate (PubChem CID 42646033) has the molecular formula C32H24Cl3FeN12O12- and a molecular weight of 930.82 g/mol. Its IUPAC name is bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate.

Molecular Properties

• Compound Name: bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate
• PubChem CID: 42646033
• Molecular Formula: C32H24Cl3FeN12O12-
• Molecular Weight: 930.82 g/mol
• Exact Mass: 929.01
• IUPAC Name: bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate
• SMILES: [Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cnn(-c2cc(-c3ccncc3)cc(-n3cccn3)n2)c1.c1cnn(-c2cc(-c3ccncc3)cc(-n3cccn3)n2)c1
• InChI: InChI=1S/2C16H12N6.3ClHO4.Fe/c2*1-5-18-21(9-1)15-11-14(13-3-7-17-8-4-13)12-16(20-15)22-10-2-6-19-22;3*2-1(3,4)5;/h2*1-12H;3*(H,2,3,4,5);/q;;;;;+2/p-3
• InChIKey: PCDNYIYUEWVAOS-UHFFFAOYSA-K
• XLogP: -9.24
• TPSA: 399.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.82
LogP ≤ 5	-9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate?

The IUPAC name of bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate (CID 42646033) is bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate.

What is the SMILES notation for bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate?

The canonical SMILES for bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate is [Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cnn(-c2cc(-c3ccncc3)cc(-n3cccn3)n2)c1.c1cnn(-c2cc(-c3ccncc3)cc(-n3cccn3)n2)c1.

What is the InChIKey of bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate?

The InChIKey is PCDNYIYUEWVAOS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C16H12N6.3ClHO4.Fe/c2*1-5-18-21(9-1)15-11-14(13-3-7-17-8-4-13)12-16(20-15)22-10-2-6-19-22;3*2-1(3,4)5;/h2*1-12H;3*(H,2,3,4,5);/q;;;;;+2/p-3.

What are the key properties of bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate?

bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate has a molecular weight of 930.82 g/mol, XLogP of -9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-di(pyrazol-1-yl)-4-pyridin-4-ylpyridine);iron(2+);triperchlorate is sourced from PubChem (CID 42646033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).