nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)

C53H58N3NiO6Zr2 — CID 159497491

About nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)

nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+) (PubChem CID 159497491) has the molecular formula C53H58N3NiO6Zr2 and a molecular weight of 1074.20 g/mol. Its IUPAC name is nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+).

Molecular Properties

• Compound Name: nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)
• PubChem CID: 159497491
• Molecular Formula: C53H58N3NiO6Zr2
• Molecular Weight: 1074.20 g/mol
• Exact Mass: 1070.18
• IUPAC Name: nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)
• SMILES: CC(C)c1ccccc1[N-]CC[OH+]CC[N-]c1ccccc1C(C)C.O=[C-]c1ccccc1.O=[C-]c1ccccc1.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[CH2-]CC.[N-]=O.[Ni+2].[Zr+2].[Zr+3]
• InChI: InChI=1S/C22H30N2O.4C7H5O.C3H7.NO.Ni.2Zr/c1-17(2)19-9-5-7-11-21(19)23-13-15-25-16-14-24-22-12-8-6-10-20(22)18(3)4;4*8-6-7-4-2-1-3-5-7;1-3-2;1-2;;;/h5-12,17-18H,13-16H2,1-4H3;4*1-5H;1,3H2,2H3;;;;/q-2;6*-1;2*+2;+3/p+1
• InChIKey: BVZNUNNFYKIMDI-UHFFFAOYSA-O
• XLogP: 12.29
• TPSA: 148.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.20
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)?

The IUPAC name of nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+) (CID 159497491) is nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+).

What is the SMILES notation for nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)?

The canonical SMILES for nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+) is CC(C)c1ccccc1[N-]CC[OH+]CC[N-]c1ccccc1C(C)C.O=[C-]c1ccccc1.O=[C-]c1ccccc1.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[CH2-]CC.[N-]=O.[Ni+2].[Zr+2].[Zr+3].

What is the InChIKey of nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)?

The InChIKey is BVZNUNNFYKIMDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O.4C7H5O.C3H7.NO.Ni.2Zr/c1-17(2)19-9-5-7-11-21(19)23-13-15-25-16-14-24-22-12-8-6-10-20(22)18(3)4;4*8-6-7-4-2-1-3-5-7;1-3-2;1-2;;;/h5-12,17-18H,13-16H2,1-4H3;4*1-5H;1,3H2,2H3;;;;/q-2;6*-1;2*+2;+3/p+1.

What are the key properties of nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+)?

nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+) has a molecular weight of 1074.20 g/mol, XLogP of 12.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);nitroxyl anion;phenylmethanone;propane;(2-propan-2-ylphenyl)-[2-[2-(2-propan-2-ylphenyl)azanidylethyloxonio]ethyl]azanide;zirconium(2+);zirconium(3+) is sourced from PubChem (CID 159497491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).