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Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride

C40H54ClMn3N6O9 — CID 139118599

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride
SMILESCCO.CCO.CCO.CCO.CCO.Cc1ccc([O-])c(-c2cc[n-]n2)c1.Cc1ccc([O-])c(-c2ccn[n-]2)c1.Cc1ccc([O-])c(-c2ccn[n-]2)c1.[Cl-].[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/3C10H9N2O.5C2H6O.ClH.3Mn.O/c3*1-7-2-3-10(13)8(6-7)9-4-5-11-12-9;5*1-2-3;;;;;/h3*2-6H,1H3,(H-,11,12,13);5*3H,2H2,1H3;1H;;;;/q3*-1;;;;;;;3*+3;-2/p-4
InChIKeyBAEULUVIGBKUHJ-UHFFFAOYSA-J
MW963.17 g/mol
LogP0.13
Rot. Bonds3

About Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride

Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride (PubChem CID 139118599) has the molecular formula C40H54ClMn3N6O9 and a molecular weight of 963.17 g/mol. Its IUPAC name is ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride.

Molecular Properties

Compound NameEthanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride
PubChem CID139118599
Molecular FormulaC40H54ClMn3N6O9
Molecular Weight963.17 g/mol
Exact Mass962.18
IUPAC Nameethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride
SMILESCCO.CCO.CCO.CCO.CCO.Cc1ccc([O-])c(-c2cc[n-]n2)c1.Cc1ccc([O-])c(-c2ccn[n-]2)c1.Cc1ccc([O-])c(-c2ccn[n-]2)c1.[Cl-].[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/3C10H9N2O.5C2H6O.ClH.3Mn.O/c3*1-7-2-3-10(13)8(6-7)9-4-5-11-12-9;5*1-2-3;;;;;/h3*2-6H,1H3,(H-,11,12,13);5*3H,2H2,1H3;1H;;;;/q3*-1;;;;;;;3*+3;-2/p-4
InChIKeyBAEULUVIGBKUHJ-UHFFFAOYSA-J
XLogP0.13
TPSA279.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.17
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride?
The IUPAC name of 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) is ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride.
What is the SMILES notation for Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride?
The canonical SMILES for Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride is CCO.CCO.CCO.CCO.CCO.Cc1ccc([O-])c(-c2cc[n-]n2)c1.Cc1ccc([O-])c(-c2ccn[n-]2)c1.Cc1ccc([O-])c(-c2ccn[n-]2)c1.[Cl-].[Mn+3].[Mn+3].[Mn+3].[O-2].
What is the InChIKey of Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride?
The InChIKey is BAEULUVIGBKUHJ-UHFFFAOYSA-J. The full InChI is InChI=1S/3C10H9N2O.5C2H6O.ClH.3Mn.O/c3*1-7-2-3-10(13)8(6-7)9-4-5-11-12-9;5*1-2-3;;;;;/h3*2-6H,1H3,(H-,11,12,13);5*3H,2H2,1H3;1H;;;;/q3*-1;;;;;;;3*+3;-2/p-4.
What are the key properties of Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride?
Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride has a molecular weight of 963.17 g/mol, XLogP of 0.13, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride is sourced from PubChem (CID 139118599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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