octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene

C92H120N8O24Zn8 — CID 139188036

About octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene

octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene (PubChem CID 139188036) has the molecular formula C92H120N8O24Zn8 and a molecular weight of 2245.12 g/mol. Its IUPAC name is octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene.

Molecular Properties

• Compound Name: octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene
• PubChem CID: 139188036
• Molecular Formula: C92H120N8O24Zn8
• Molecular Weight: 2245.12 g/mol
• Exact Mass: 2232.27
• IUPAC Name: octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene
• SMILES: CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
• InChI: InChI=1S/4C7H8.8C6H7NO2.8C2H5O.8Zn/c4*1-7-5-3-2-4-6-7;8*1-9-6(8)5-3-2-4-7-5;8*1-2-3;;;;;;;;/h4*2-6H,1H3;8*2-4H,1H3,(H,7,8);8*2H2,1H3;;;;;;;;/q;;;;;;;;;;;;8*-1;8*+2/p-8
• InChIKey: LLBBPLPJWIYMKK-UHFFFAOYSA-F
• XLogP: 6.34
• TPSA: 507.68 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.12
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene?

The IUPAC name of octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene (CID 139188036) is octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene.

What is the SMILES notation for octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene?

The canonical SMILES for octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene is CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.COC(=O)c1ccc[n-]1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].

What is the InChIKey of octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene?

The InChIKey is LLBBPLPJWIYMKK-UHFFFAOYSA-F. The full InChI is InChI=1S/4C7H8.8C6H7NO2.8C2H5O.8Zn/c4*1-7-5-3-2-4-6-7;8*1-9-6(8)5-3-2-4-7-5;8*1-2-3;;;;;;;;/h4*2-6H,1H3;8*2-4H,1H3,(H,7,8);8*2H2,1H3;;;;;;;;/q;;;;;;;;;;;;8*-1;8*+2/p-8.

What are the key properties of octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene?

octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene has a molecular weight of 2245.12 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for octazinc;ethanolate;octakis(methyl pyrrol-1-ide-2-carboxylate);toluene is sourced from PubChem (CID 139188036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).