hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate

C68H74N8O22Zn4-2 — CID 139059413

IUPAChexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[Zn].[Zn].[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4C7H6O3.10H2O.4Zn/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-6-4-2-1-3-5(6)7(9)10;;;;;;;;;;;;;;/h4*1-8H;4*1-4,8H,(H,9,10);10*1H2;;;;/p-2
InChIKeyJRDGTIFCVFXVCX-UHFFFAOYSA-L
MW1616.93 g/mol
LogP-3.77
Rot. Bonds8

About hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate

hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate (PubChem CID 139059413) has the molecular formula C68H74N8O22Zn4-2 and a molecular weight of 1616.93 g/mol. Its IUPAC name is hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate.

Molecular Properties

Compound Namehexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate
PubChem CID139059413
Molecular FormulaC68H74N8O22Zn4-2
Molecular Weight1616.93 g/mol
Exact Mass1610.21
IUPAC Namehexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[Zn].[Zn].[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4C7H6O3.10H2O.4Zn/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-6-4-2-1-3-5(6)7(9)10;;;;;;;;;;;;;;/h4*1-8H;4*1-4,8H,(H,9,10);10*1H2;;;;/p-2
InChIKeyJRDGTIFCVFXVCX-UHFFFAOYSA-L
XLogP-3.77
TPSA679.88 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.93
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

copper;2-oxidobenzoate;2-pyridin-2-ylpyridine
CID 24944135
dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 139056948
dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate
CID 139075709
tricopper;bis(2-oxidobenzoate);bis(quinolin-8-olate)
CID 69050117
dicopper;tetrakis(2-iodoacetate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 139070149
2-hydroxybenzoic acid;mercury(2+);2-oxidobenzoate;tetrahydrate
CID 170842631
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
bis(dioxido(oxo)phosphanium);platinum(4+);2-pyridin-2-ylpyridine
CID 175964812
ethanol;oxygen(2-);pyridine-2,6-dicarboxylate;2-pyridin-2-ylpyridine;vanadium(4+)
CID 139080605
6-(5-carboxylato-2-pyridinyl)pyridine-3-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihydrochloride
CID 154729977
copper;methanol;2-oxido-3,5-di(propan-2-yl)benzoate;2-pyridin-2-ylpyridine
CID 139142709
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754

Frequently Asked Questions

What is the IUPAC name of hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate?
The IUPAC name of hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate (CID 139059413) is hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate.
What is the SMILES notation for hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate?
The canonical SMILES for hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate is O.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[Zn].[Zn].[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate?
The InChIKey is JRDGTIFCVFXVCX-UHFFFAOYSA-L. The full InChI is InChI=1S/4C10H8N2.4C7H6O3.10H2O.4Zn/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-6-4-2-1-3-5(6)7(9)10;;;;;;;;;;;;;;/h4*1-8H;4*1-4,8H,(H,9,10);10*1H2;;;;/p-2.
What are the key properties of hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate?
hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate has a molecular weight of 1616.93 g/mol, XLogP of -3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for hexaoxidanium;tetrakis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);zinc;tetrahydrate is sourced from PubChem (CID 139059413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).