tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate

C52H48Cu4N20O18 — CID 139130329

About tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate

tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate (PubChem CID 139130329) has the molecular formula C52H48Cu4N20O18 and a molecular weight of 1495.26 g/mol. Its IUPAC name is tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate.

Molecular Properties

• Compound Name: tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate
• PubChem CID: 139130329
• Molecular Formula: C52H48Cu4N20O18
• Molecular Weight: 1495.26 g/mol
• Exact Mass: 1492.06
• IUPAC Name: tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate
• SMILES: C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
• InChI: InChI=1S/4C13H12N4O.4Cu.4NO3.2H2O/c4*1-10(11-6-2-4-8-14-11)16-17-13(18)12-7-3-5-9-15-12;;;;;4*2-1(3)4;;/h4*2-9H,1H3,(H,17,18);;;;;;;;;2*1H2/q;;;;4*+2;4*-1;;/p-4/b4*16-10+
• InChIKey: STPQDJONRXUODC-VHBPTYOTSA-J
• XLogP: 1.41
• TPSA: 622.04 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.26
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate?

The IUPAC name of tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate (CID 139130329) is tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate.

What is the SMILES notation for tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate?

The canonical SMILES for tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate is C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.C/C(=N\N=C(/[O-])c1ccccn1)c1ccccn1.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].

What is the InChIKey of tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate?

The InChIKey is STPQDJONRXUODC-VHBPTYOTSA-J. The full InChI is InChI=1S/4C13H12N4O.4Cu.4NO3.2H2O/c4*1-10(11-6-2-4-8-14-11)16-17-13(18)12-7-3-5-9-15-12;;;;;4*2-1(3)4;;/h4*2-9H,1H3,(H,17,18);;;;;;;;;2*1H2/q;;;;4*+2;4*-1;;/p-4/b4*16-10+;;;;;;;;;;.

What are the key properties of tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate?

tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate has a molecular weight of 1495.26 g/mol, XLogP of 1.41, 12 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate is sourced from PubChem (CID 139130329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).