sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate

C66H60Mn2N8NaO12-4 — CID 139158867

IUPACsodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate
SMILESCO.CO.CO.CO.O=C[O-].O=C[O-].[Mn+3].[Mn].[Na+].[O-]c1ccccc1-c1cc(-c2ccccc2)[n-]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[n-]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/2C15H12N2O.2C15H11N2O.2CH2O2.4CH4O.2Mn.Na/c4*18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11;2*2-1-3;4*1-2;;;/h2*1-10,18H,(H,16,17);2*1-10H,(H-,16,17,18);2*1H,(H,2,3);4*2H,1H3;;;/q;;2*-1;;;;;;;;+3;+1/p-6
InChIKeyGWZNCDFSCAVLHE-UHFFFAOYSA-H
MW1290.12 g/mol
LogP2.69
Rot. Bonds8

About sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate

sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate (PubChem CID 139158867) has the molecular formula C66H60Mn2N8NaO12-4 and a molecular weight of 1290.12 g/mol. Its IUPAC name is sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate.

Molecular Properties

Compound Namesodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate
PubChem CID139158867
Molecular FormulaC66H60Mn2N8NaO12-4
Molecular Weight1290.12 g/mol
Exact Mass1289.30
IUPAC Namesodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate
SMILESCO.CO.CO.CO.O=C[O-].O=C[O-].[Mn+3].[Mn].[Na+].[O-]c1ccccc1-c1cc(-c2ccccc2)[n-]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[n-]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/2C15H12N2O.2C15H11N2O.2CH2O2.4CH4O.2Mn.Na/c4*18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11;2*2-1-3;4*1-2;;;/h2*1-10,18H,(H,16,17);2*1-10H,(H-,16,17,18);2*1H,(H,2,3);4*2H,1H3;;;/q;;2*-1;;;;;;;;+3;+1/p-6
InChIKeyGWZNCDFSCAVLHE-UHFFFAOYSA-H
XLogP2.69
TPSA364.76 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.12
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate
CID 139119629
CID 139137456
CID 139137456
tetrakis(tert-butyl-dioxido-oxo-lambda5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)
CID 139142012
Ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate
CID 139149953
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
ethanol;manganese(3+);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);perchlorate
CID 139158868

Frequently Asked Questions

What is the IUPAC name of sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate?
The IUPAC name of 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) is sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate.
What is the SMILES notation for sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate?
The canonical SMILES for sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate is CO.CO.CO.CO.O=C[O-].O=C[O-].[Mn+3].[Mn].[Na+].[O-]c1ccccc1-c1cc(-c2ccccc2)[n-]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[n-]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate?
The InChIKey is GWZNCDFSCAVLHE-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H12N2O.2C15H11N2O.2CH2O2.4CH4O.2Mn.Na/c4*18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11;2*2-1-3;4*1-2;;;/h2*1-10,18H,(H,16,17);2*1-10H,(H-,16,17,18);2*1H,(H,2,3);4*2H,1H3;;;/q;;2*-1;;;;;;;;+3;+1/p-6.
What are the key properties of sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate?
sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate has a molecular weight of 1290.12 g/mol, XLogP of 2.69, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate is sourced from PubChem (CID 139158867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).