bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate

C32H28Mn2N6O8 — CID 139059265

IUPACbis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate
SMILESO.O=C([O-])c1cccc([O-])n1.O=C([O-])c1cccc([O-])n1.[Mn+3].[Mn+3].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C6H5NO3.4C5H5N.2Mn.H2O.O/c2*8-5-3-1-2-4(7-5)6(9)10;4*1-2-4-6-5-3-1;;;;/h2*1-3H,(H,7,8)(H,9,10);4*1-5H;;;1H2;/q;;;;;;2*+3;;-2/p-4
InChIKeyNMBXHMRAGAFSGK-UHFFFAOYSA-J
MW734.49 g/mol
LogP0.42
Rot. Bonds2

About bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate

bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate (PubChem CID 139059265) has the molecular formula C32H28Mn2N6O8 and a molecular weight of 734.49 g/mol. Its IUPAC name is bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate.

Molecular Properties

Compound Namebis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate
PubChem CID139059265
Molecular FormulaC32H28Mn2N6O8
Molecular Weight734.49 g/mol
Exact Mass734.07
IUPAC Namebis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate
SMILESO.O=C([O-])c1cccc([O-])n1.O=C([O-])c1cccc([O-])n1.[Mn+3].[Mn+3].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C6H5NO3.4C5H5N.2Mn.H2O.O/c2*8-5-3-1-2-4(7-5)6(9)10;4*1-2-4-6-5-3-1;;;;/h2*1-3H,(H,7,8)(H,9,10);4*1-5H;;;1H2;/q;;;;;;2*+3;;-2/p-4
InChIKeyNMBXHMRAGAFSGK-UHFFFAOYSA-J
XLogP0.42
TPSA263.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.49
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate?
The IUPAC name of bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate (CID 139059265) is bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate.
What is the SMILES notation for bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate?
The canonical SMILES for bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate is O.O=C([O-])c1cccc([O-])n1.O=C([O-])c1cccc([O-])n1.[Mn+3].[Mn+3].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate?
The InChIKey is NMBXHMRAGAFSGK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H5NO3.4C5H5N.2Mn.H2O.O/c2*8-5-3-1-2-4(7-5)6(9)10;4*1-2-4-6-5-3-1;;;;/h2*1-3H,(H,7,8)(H,9,10);4*1-5H;;;1H2;/q;;;;;;2*+3;;-2/p-4.
What are the key properties of bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate?
bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate has a molecular weight of 734.49 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(3+));bis(6-oxidopyridine-2-carboxylate);oxygen(2-);tetrakis(pyridine);hydrate is sourced from PubChem (CID 139059265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).