3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate

C45H33N12O12Pd2-3 — CID 139072070

About 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate

3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate (PubChem CID 139072070) has the molecular formula C45H33N12O12Pd2-3 and a molecular weight of 1146.67 g/mol. Its IUPAC name is 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate.

Molecular Properties

• Compound Name: 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate
• PubChem CID: 139072070
• Molecular Formula: C45H33N12O12Pd2-3
• Molecular Weight: 1146.67 g/mol
• Exact Mass: 1145.04
• IUPAC Name: 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate
• SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd].c1ccc(-c2cc(-c3ccccc3)[n-]n2)cc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C15H11N3.C15H11N2.4NO3.2Pd/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;4*2-1(3)4;;/h2*1-11H;1-11H;;;;;;/q;;5*-1;;+2
• InChIKey: VYNVFQWIELUXBH-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 369.13 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.67
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate?

The IUPAC name of 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate (CID 139072070) is 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate.

What is the SMILES notation for 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate?

The canonical SMILES for 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd].c1ccc(-c2cc(-c3ccccc3)[n-]n2)cc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate?

The InChIKey is VYNVFQWIELUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11N3.C15H11N2.4NO3.2Pd/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;4*2-1(3)4;;/h2*1-11H;1-11H;;;;;;/q;;5*-1;;+2.

What are the key properties of 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate?

3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate has a molecular weight of 1146.67 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate is sourced from PubChem (CID 139072070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).