bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate

C28H34Mn2N4O10S4 — CID 139165865

IUPACbis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C([O-])c1cc(-c2ccccc2[O-])[n-]n1.O=C([O-])c1cc(-c2ccccc2[O-])n[n-]1.[Mn+3].[Mn+3]
InChIInChI=1S/2C10H8N2O3.4C2H6OS.2Mn/c2*13-9-4-2-1-3-6(9)7-5-8(10(14)15)12-11-7;4*1-4(2)3;;/h2*1-5H,(H3,11,12,13,14,15);4*1-2H3;;/q;;;;;;2*+3/p-6
InChIKeyPAIDJNQVYHJDPX-UHFFFAOYSA-H
MW824.74 g/mol
LogP-1.74
Rot. Bonds4

About bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate

bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate (PubChem CID 139165865) has the molecular formula C28H34Mn2N4O10S4 and a molecular weight of 824.74 g/mol. Its IUPAC name is bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate.

Molecular Properties

Compound Namebis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate
PubChem CID139165865
Molecular FormulaC28H34Mn2N4O10S4
Molecular Weight824.74 g/mol
Exact Mass823.99
IUPAC Namebis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C([O-])c1cc(-c2ccccc2[O-])[n-]n1.O=C([O-])c1cc(-c2ccccc2[O-])n[n-]1.[Mn+3].[Mn+3]
InChIInChI=1S/2C10H8N2O3.4C2H6OS.2Mn/c2*13-9-4-2-1-3-6(9)7-5-8(10(14)15)12-11-7;4*1-4(2)3;;/h2*1-5H,(H3,11,12,13,14,15);4*1-2H3;;/q;;;;;;2*+3/p-6
InChIKeyPAIDJNQVYHJDPX-UHFFFAOYSA-H
XLogP-1.74
TPSA248.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.74
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate?
The IUPAC name of bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate (CID 139165865) is bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate.
What is the SMILES notation for bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate?
The canonical SMILES for bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate is CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C([O-])c1cc(-c2ccccc2[O-])[n-]n1.O=C([O-])c1cc(-c2ccccc2[O-])n[n-]1.[Mn+3].[Mn+3].
What is the InChIKey of bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate?
The InChIKey is PAIDJNQVYHJDPX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C10H8N2O3.4C2H6OS.2Mn/c2*13-9-4-2-1-3-6(9)7-5-8(10(14)15)12-11-7;4*1-4(2)3;;/h2*1-5H,(H3,11,12,13,14,15);4*1-2H3;;/q;;;;;;2*+3/p-6.
What are the key properties of bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate?
bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate has a molecular weight of 824.74 g/mol, XLogP of -1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(3+));methylsulfinylmethane;3-(2-oxidophenyl)pyrazol-1-ide-5-carboxylate;5-(2-oxidophenyl)pyrazol-1-ide-3-carboxylate is sourced from PubChem (CID 139165865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).