tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate

C48H36Cu4N20O6 — CID 139141920

About tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate

tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate (PubChem CID 139141920) has the molecular formula C48H36Cu4N20O6 and a molecular weight of 1243.13 g/mol. Its IUPAC name is tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate.

Molecular Properties

• Compound Name: tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate
• PubChem CID: 139141920
• Molecular Formula: C48H36Cu4N20O6
• Molecular Weight: 1243.13 g/mol
• Exact Mass: 1240.03
• IUPAC Name: tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate
• SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1
• InChI: InChI=1S/6C8H6N3.4Cu.2NO3/c6*1-2-5-9-7(3-1)8-4-6-10-11-8;;;;;2*2-1(3)4/h6*1-6H;;;;;;/q6*-1;4*+2;2*-1
• InChIKey: LYVGYKMGBCLGEI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 371.68 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.13
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate?

The IUPAC name of tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate (CID 139141920) is tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate.

What is the SMILES notation for tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate?

The canonical SMILES for tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.

What is the InChIKey of tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate?

The InChIKey is LYVGYKMGBCLGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/6C8H6N3.4Cu.2NO3/c6*1-2-5-9-7(3-1)8-4-6-10-11-8;;;;;2*2-1(3)4/h6*1-6H;;;;;;/q6*-1;4*+2;2*-1.

What are the key properties of tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate?

tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate has a molecular weight of 1243.13 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate is sourced from PubChem (CID 139141920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).