tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate

C44H54Cu4N28O25 — CID 139134587

About tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate

tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate (PubChem CID 139134587) has the molecular formula C44H54Cu4N28O25 and a molecular weight of 1629.27 g/mol. Its IUPAC name is tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate.

Molecular Properties

• Compound Name: tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate
• PubChem CID: 139134587
• Molecular Formula: C44H54Cu4N28O25
• Molecular Weight: 1629.27 g/mol
• Exact Mass: 1626.10
• IUPAC Name: tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate
• SMILES: N/C(=N/N=C(\[O-])c1cnccn1)c1ccccn1.N/C(=N\N=C(/[O-])c1cnccn1)c1ccccn1.N/C(=N\N=C(/[O-])c1cnccn1)c1ccccn1.N/C(=N\N=C(/[O-])c1cnccn1)c1ccccn1.O.O.O.O.O.O.O.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/4C11H10N6O.4Cu.4NO3.9H2O/c4*12-10(8-3-1-2-4-14-8)16-17-11(18)9-7-13-5-6-15-9;;;;;4*2-1(3)4;;;;;;;;;/h4*1-7H,(H2,12,16)(H,17,18);;;;;;;;;9*1H2/q;;;;4*+2;4*-1;;;;;;;;;/p-4
• InChIKey: XGMVJFBOPAMNRU-UHFFFAOYSA-J
• XLogP: -11.19
• TPSA: 998.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1629.27
LogP ≤ 5	-11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate?

The IUPAC name of tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate (CID 139134587) is tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate.

What is the SMILES notation for tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate?

The canonical SMILES for tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate is N/C(=N/N=C(\[O-])c1cnccn1)c1ccccn1.N/C(=N\N=C(/[O-])c1cnccn1)c1ccccn1.N/C(=N\N=C(/[O-])c1cnccn1)c1ccccn1.N/C(=N\N=C(/[O-])c1cnccn1)c1ccccn1.O.O.O.O.O.O.O.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((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate?

The InChIKey is XGMVJFBOPAMNRU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H10N6O.4Cu.4NO3.9H2O/c4*12-10(8-3-1-2-4-14-8)16-17-11(18)9-7-13-5-6-15-9;;;;;4*2-1(3)4;;;;;;;;;/h4*1-7H,(H2,12,16)(H,17,18);;;;;;;;;9*1H2/q;;;;4*+2;4*-1;;;;;;;;;/p-4.

What are the key properties of tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate?

tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate has a molecular weight of 1629.27 g/mol, XLogP of -11.19, 12 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tetracopper;tetrakis((NZ,2Z)-N-[amino(pyridin-2-yl)methylidene]pyrazine-2-carbohydrazonate);tetranitrate;nonahydrate is sourced from PubChem (CID 139134587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).