tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate

C62H64Mn4O24 — CID 139129691

IUPACtetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate
SMILESCO.CO.CO.CO.CO.CO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2]
InChIInChI=1S/8C7H6O2.6CH4O.4Mn.2O/c8*8-7(9)6-4-2-1-3-5-6;6*1-2;;;;;;/h8*1-5H,(H,8,9);6*2H,1H3;;;;;;/q;;;;;;;;;;;;;;4*+3;2*-2/p-8
InChIKeyKLKAOXUOMXPHGX-UHFFFAOYSA-F
MW1412.92 g/mol
LogP-2.20
Rot. Bonds8

About tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate

tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate (PubChem CID 139129691) has the molecular formula C62H64Mn4O24 and a molecular weight of 1412.92 g/mol. Its IUPAC name is tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate.

Molecular Properties

Compound Nametetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate
PubChem CID139129691
Molecular FormulaC62H64Mn4O24
Molecular Weight1412.92 g/mol
Exact Mass1412.13
IUPAC Nametetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate
SMILESCO.CO.CO.CO.CO.CO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2]
InChIInChI=1S/8C7H6O2.6CH4O.4Mn.2O/c8*8-7(9)6-4-2-1-3-5-6;6*1-2;;;;;;/h8*1-5H,(H,8,9);6*2H,1H3;;;;;;/q;;;;;;;;;;;;;;4*+3;2*-2/p-8
InChIKeyKLKAOXUOMXPHGX-UHFFFAOYSA-F
XLogP-2.20
TPSA499.42 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.92
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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Related Compounds

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Titan-tetrabenzoat
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Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
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Cadmium benzoate cadmium
CID 129691975
4-[[3,5,7,9,11,13,15-Heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid
CID 102520985
Thorium(IV) benzenecarboxylate
CID 129663656
Dicopper benzoate
CID 129671879
Hafnium benzoate
CID 129692649
Uranium benzoate
CID 129693350
Triphenylantimony bis(4-methylbenzoate)
CID 129760752
Potassium neptunium(VI) benzoate
CID 129763210

Frequently Asked Questions

What is the IUPAC name of tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate?
The IUPAC name of tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate (CID 139129691) is tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate.
What is the SMILES notation for tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate?
The canonical SMILES for tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate is CO.CO.CO.CO.CO.CO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].
What is the InChIKey of tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate?
The InChIKey is KLKAOXUOMXPHGX-UHFFFAOYSA-F. The full InChI is InChI=1S/8C7H6O2.6CH4O.4Mn.2O/c8*8-7(9)6-4-2-1-3-5-6;6*1-2;;;;;;/h8*1-5H,(H,8,9);6*2H,1H3;;;;;;/q;;;;;;;;;;;;;;4*+3;2*-2/p-8.
What are the key properties of tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate?
tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate has a molecular weight of 1412.92 g/mol, XLogP of -2.20, 8 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate is sourced from PubChem (CID 139129691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).