Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate

C₉₆H₁₂₀Cu₁₂N₂₀Na₅O₅₄P₆ — CID 139161543

About Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate

Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate (PubChem CID 139161543) has the molecular formula C₉₆H₁₂₀Cu₁₂N₂₀Na₅O₅₄P₆ and a molecular weight of 3481.45 g/mol. Its IUPAC name is nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate.

Molecular Properties

• Compound Name: Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate
• PubChem CID: 139161543
• Molecular Formula: C₉₆H₁₂₀Cu₁₂N₂₀Na₅O₅₄P₆
• Molecular Weight: 3481.45 g/mol
• Exact Mass: 3472.67
• IUPAC Name: nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate
• SMILES: CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([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].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+].[Cu+].[Cu+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/6C12H11N2O2.6C4H11O3P.12Cu.8NO3.5Na/c6*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;6*1-4(2,3)8(5,6)7;;;;;;;;;;;;;8*2-1(3)4;;;;;/h6*2-9H,1H3;6*1-3H3,(H2,5,6,7);;;;;;;;;;;;;;;;;;;;;;;;;/q6*-1;;;;;;;3*+1;9*+2;8*-1;5*+1/p-12
• InChIKey: IKQOMBDTCUCWIO-UHFFFAOYSA-B
• XLogP: -14.62
• TPSA: 1257.16 Ų
• H-Bond Acceptors: 66
• Rotatable Bonds: 18
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3481.45
LogP ≤ 5	-14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	66

Frequently Asked Questions

What is the IUPAC name of Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate?

The IUPAC name of Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate (CID 139161543) is nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate.

What is the SMILES notation for Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate?

The canonical SMILES for Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate is CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([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].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+].[Cu+].[Cu+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate?

The InChIKey is IKQOMBDTCUCWIO-UHFFFAOYSA-B. The full InChI is InChI=1S/6C12H11N2O2.6C4H11O3P.12Cu.8NO3.5Na/c6*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;6*1-4(2,3)8(5,6)7;;;;;;;;;;;;;8*2-1(3)4;;;;;/h6*2-9H,1H3;6*1-3H3,(H2,5,6,7);;;;;;;;;;;;;;;;;;;;;;;;;/q6*-1;;;;;;;3*+1;9*+2;8*-1;5*+1/p-12.

What are the key properties of Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate?

Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate has a molecular weight of 3481.45 g/mol, XLogP of -14.62, 18 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for Nonacopper;pentasodium;hexakis(tert-butyl-dioxido-oxo-λ5-phosphane);tris(copper(1+));hexakis(methoxy(dipyridin-2-yl)methanolate);octanitrate is sourced from PubChem (CID 139161543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139161543 — identifiers, structure, computed properties (public domain)

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