ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)

C84H84Mn8N16O18 — CID 139161446

IUPACethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)
SMILESCCO.CCO.CCO.CCO.CCO.CCO.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1
InChIInChI=1S/8C9H7N2O.6C2H6O.8Mn.4O/c8*12-9-4-2-1-3-7(9)8-5-6-10-11-8;6*1-2-3;;;;;;;;;;;;/h8*1-6H,(H-,10,11,12);6*3H,2H2,1H3;;;;;;;;;;;;/q8*-1;;;;;;;8*+3;4*-2/p-8
InChIKeyXXLKOXBNLJSZTL-UHFFFAOYSA-F
MW2045.19 g/mol
LogP5.73
Rot. Bonds8

About ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)

ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate) (PubChem CID 139161446) has the molecular formula C84H84Mn8N16O18 and a molecular weight of 2045.19 g/mol. Its IUPAC name is ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate).

Molecular Properties

Compound Nameethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)
PubChem CID139161446
Molecular FormulaC84H84Mn8N16O18
Molecular Weight2045.19 g/mol
Exact Mass2044.12
IUPAC Nameethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)
SMILESCCO.CCO.CCO.CCO.CCO.CCO.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1
InChIInChI=1S/8C9H7N2O.6C2H6O.8Mn.4O/c8*12-9-4-2-1-3-7(9)8-5-6-10-11-8;6*1-2-3;;;;;;;;;;;;/h8*1-6H,(H-,10,11,12);6*3H,2H2,1H3;;;;;;;;;;;;/q8*-1;;;;;;;8*+3;4*-2/p-8
InChIKeyXXLKOXBNLJSZTL-UHFFFAOYSA-F
XLogP5.73
TPSA635.78 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.19
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)?
The IUPAC name of ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate) (CID 139161446) is ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate).
What is the SMILES notation for ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)?
The canonical SMILES for ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate) is CCO.CCO.CCO.CCO.CCO.CCO.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.[O-]c1ccccc1-c1ccn[n-]1.
What is the InChIKey of ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)?
The InChIKey is XXLKOXBNLJSZTL-UHFFFAOYSA-F. The full InChI is InChI=1S/8C9H7N2O.6C2H6O.8Mn.4O/c8*12-9-4-2-1-3-7(9)8-5-6-10-11-8;6*1-2-3;;;;;;;;;;;;/h8*1-6H,(H-,10,11,12);6*3H,2H2,1H3;;;;;;;;;;;;/q8*-1;;;;;;;8*+3;4*-2/p-8.
What are the key properties of ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)?
ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate) has a molecular weight of 2045.19 g/mol, XLogP of 5.73, 8 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate) is sourced from PubChem (CID 139161446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).