tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate

C60H70Mn3N7O8 — CID 139149954

IUPACtris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/C16H36N.3C10H9N2O.2C7H6O2.3Mn.O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-7-6-9(12-11-7)8-4-2-3-5-10(8)13;2*8-7(9)6-4-2-1-3-5-6;;;;/h5-16H2,1-4H3;3*2-6H,1H3,(H-,11,12,13);2*1-5H,(H,8,9);;;;/q+1;3*-1;;;3*+3;-2/p-5
InChIKeyGXDVIVMMBJIKON-UHFFFAOYSA-I
MW1182.07 g/mol
LogP8.24
Rot. Bonds17

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

tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate (PubChem CID 139149954) has the molecular formula C60H70Mn3N7O8 and a molecular weight of 1182.07 g/mol. Its IUPAC name is tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate.

Molecular Properties

Compound Nametris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate
PubChem CID139149954
Molecular FormulaC60H70Mn3N7O8
Molecular Weight1182.07 g/mol
Exact Mass1181.34
IUPAC Nametris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/C16H36N.3C10H9N2O.2C7H6O2.3Mn.O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-7-6-9(12-11-7)8-4-2-3-5-10(8)13;2*8-7(9)6-4-2-1-3-5-6;;;;/h5-16H2,1-4H3;3*2-6H,1H3,(H-,11,12,13);2*1-5H,(H,8,9);;;;/q+1;3*-1;;;3*+3;-2/p-5
InChIKeyGXDVIVMMBJIKON-UHFFFAOYSA-I
XLogP8.24
TPSA258.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.07
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate
CID 139149953
Bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide
CID 139165863
Bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate
CID 139165865
Tris(manganese(3+));methanol;oxygen(2-);bis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate;acetate
CID 168344941

Frequently Asked Questions

What is the IUPAC name of tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate?
The IUPAC name of tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate (CID 139149954) is tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate.
What is the SMILES notation for tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate?
The canonical SMILES for tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate is CCCC[N+](CCCC)(CCCC)CCCC.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.Cc1cc(-c2ccccc2[O-])[n-]n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[O-2].
What is the InChIKey of tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate?
The InChIKey is GXDVIVMMBJIKON-UHFFFAOYSA-I. The full InChI is InChI=1S/C16H36N.3C10H9N2O.2C7H6O2.3Mn.O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-7-6-9(12-11-7)8-4-2-3-5-10(8)13;2*8-7(9)6-4-2-1-3-5-6;;;;/h5-16H2,1-4H3;3*2-6H,1H3,(H-,11,12,13);2*1-5H,(H,8,9);;;;/q+1;3*-1;;;3*+3;-2/p-5.
What are the key properties of tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate?
tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate has a molecular weight of 1182.07 g/mol, XLogP of 8.24, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);tetrabutylazanium;dibenzoate is sourced from PubChem (CID 139149954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).