trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate

C57H56F12N8O5P2Zn3 — CID 139062125

About trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate

trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate (PubChem CID 139062125) has the molecular formula C57H56F12N8O5P2Zn3 and a molecular weight of 1419.22 g/mol. Its IUPAC name is trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate.

Molecular Properties

• Compound Name: trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate
• PubChem CID: 139062125
• Molecular Formula: C57H56F12N8O5P2Zn3
• Molecular Weight: 1419.22 g/mol
• Exact Mass: 1414.15
• IUPAC Name: trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate
• SMILES: CO.Cc1cccc(/C=N/Cc2ccccn2)c1[O-].Cc1cccc(/C=N/Cc2ccccn2)c1[O-].Cc1cccc(/C=N/Cc2ccccn2)c1[O-].Cc1cccc(/C=N/Cc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2].[Zn+2]
• InChI: InChI=1S/4C14H14N2O.CH4O.2F6P.3Zn/c4*1-11-5-4-6-12(14(11)17)9-15-10-13-7-2-3-8-16-13;1-2;2*1-7(2,3,4,5)6;;;/h4*2-9,17H,10H2,1H3;2H,1H3;;;;;/q;;;;;2*-1;3*+2/p-4/b4*15-9+
• InChIKey: JZHRTNUKNWJTJA-FWNDZOLCSA-J
• XLogP: 14.70
• TPSA: 213.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.22
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate?

The IUPAC name of trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate (CID 139062125) is trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate.

What is the SMILES notation for trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate?

The canonical SMILES for trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate is CO.Cc1cccc(/C=N/Cc2ccccn2)c1[O-].Cc1cccc(/C=N/Cc2ccccn2)c1[O-].Cc1cccc(/C=N/Cc2ccccn2)c1[O-].Cc1cccc(/C=N/Cc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2].[Zn+2].

What is the InChIKey of trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate?

The InChIKey is JZHRTNUKNWJTJA-FWNDZOLCSA-J. The full InChI is InChI=1S/4C14H14N2O.CH4O.2F6P.3Zn/c4*1-11-5-4-6-12(14(11)17)9-15-10-13-7-2-3-8-16-13;1-2;2*1-7(2,3,4,5)6;;;/h4*2-9,17H,10H2,1H3;2H,1H3;;;;;/q;;;;;2*-1;3*+2/p-4/b4*15-9+;;;;;;.

What are the key properties of trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate?

trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate has a molecular weight of 1419.22 g/mol, XLogP of 14.70, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate is sourced from PubChem (CID 139062125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).