ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate

C36H39Mn3N6O8 — CID 139149953

IUPACethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate
SMILESCC(=O)[O-].CCO.CCO.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/3C10H9N2O.C2H4O2.2C2H6O.3Mn.O/c3*1-7-6-9(12-11-7)8-4-2-3-5-10(8)13;1-2(3)4;2*1-2-3;;;;/h3*2-6H,1H3,(H-,11,12,13);1H3,(H,3,4);2*3H,2H2,1H3;;;;/q3*-1;;;;3*+3;-2/p-4
InChIKeyWVMMVNUEPCTRAJ-UHFFFAOYSA-J
MW848.56 g/mol
LogP1.89
Rot. Bonds3

About ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate

ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate (PubChem CID 139149953) has the molecular formula C36H39Mn3N6O8 and a molecular weight of 848.56 g/mol. Its IUPAC name is ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate.

Molecular Properties

Compound Nameethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate
PubChem CID139149953
Molecular FormulaC36H39Mn3N6O8
Molecular Weight848.56 g/mol
Exact Mass848.10
IUPAC Nameethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate
SMILESCC(=O)[O-].CCO.CCO.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/3C10H9N2O.C2H4O2.2C2H6O.3Mn.O/c3*1-7-6-9(12-11-7)8-4-2-3-5-10(8)13;1-2(3)4;2*1-2-3;;;;/h3*2-6H,1H3,(H-,11,12,13);1H3,(H,3,4);2*3H,2H2,1H3;;;;/q3*-1;;;;3*+3;-2/p-4
InChIKeyWVMMVNUEPCTRAJ-UHFFFAOYSA-J
XLogP1.89
TPSA259.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.56
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride
CID 139118599
CID 139137456
CID 139137456
Tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate
CID 139149954
manganese;manganese(3+);methanol;methanolate;2-(5-methylpyrazol-1-id-3-yl)phenolate;2-(5-methylpyrazol-2-id-3-yl)phenolate;bis(2-(5-methyl-1H-pyrazol-3-yl)phenolate)
CID 139158866
Octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate
CID 139161445
Ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)
CID 139161446
Tris(manganese(3+));methanol;oxygen(2-);bis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate;acetate
CID 168344941
4-Bromo-2-pyrazol-1-id-3-ylphenolate;bis(4-bromo-2-pyrazol-2-id-3-ylphenolate);manganese;bis(manganese(3+));methanol;methanolate;oxygen(2-);azide
CID 168350326
sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate
CID 139158867

Frequently Asked Questions

What is the IUPAC name of ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate?
The IUPAC name of ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate (CID 139149953) is ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate.
What is the SMILES notation for ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate?
The canonical SMILES for ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate is CC(=O)[O-].CCO.CCO.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.[Mn+3].[Mn+3].[Mn+3].[O-2].
What is the InChIKey of ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate?
The InChIKey is WVMMVNUEPCTRAJ-UHFFFAOYSA-J. The full InChI is InChI=1S/3C10H9N2O.C2H4O2.2C2H6O.3Mn.O/c3*1-7-6-9(12-11-7)8-4-2-3-5-10(8)13;1-2(3)4;2*1-2-3;;;;/h3*2-6H,1H3,(H-,11,12,13);1H3,(H,3,4);2*3H,2H2,1H3;;;;/q3*-1;;;;3*+3;-2/p-4.
What are the key properties of ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate?
ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate has a molecular weight of 848.56 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate is sourced from PubChem (CID 139149953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).