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

C57H56F12N8O5P2Zn3 — CID 139062125

IUPACtrizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate
SMILESCO.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]
InChIInChI=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+;;;;;;
InChIKeyJZHRTNUKNWJTJA-FWNDZOLCSA-J
MW1419.22 g/mol
LogP14.70
Rot. Bonds12

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 Nametrizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate
PubChem CID139062125
Molecular FormulaC57H56F12N8O5P2Zn3
Molecular Weight1419.22 g/mol
Exact Mass1414.15
IUPAC Nametrizinc;methanol;tetrakis(2-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate);dihexafluorophosphate
SMILESCO.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]
InChIInChI=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+;;;;;;
InChIKeyJZHRTNUKNWJTJA-FWNDZOLCSA-J
XLogP14.70
TPSA213.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.22
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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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).