tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate

C64H52Mn6N16O22 — CID 139144210

About tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate

tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate (PubChem CID 139144210) has the molecular formula C64H52Mn6N16O22 and a molecular weight of 1726.84 g/mol. Its IUPAC name is tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate.

Molecular Properties

• Compound Name: tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate
• PubChem CID: 139144210
• Molecular Formula: C64H52Mn6N16O22
• Molecular Weight: 1726.84 g/mol
• Exact Mass: 1725.97
• IUPAC Name: tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate
• SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/4C11H8N2O2.4C5H5N.6Mn.4NO3.2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*1-2-4-6-5-3-1;;;;;;;4*2-1(3)4;;/h4*1-8H;4*1-5H;;;;;;;;;;;;/q4*-2;;;;;2*+2;4*+3;4*-1;2*-2
• InChIKey: NNWPYXJGMIYDCU-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 660.96 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1726.84
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate?

The IUPAC name of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate (CID 139144210) is tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate.

What is the SMILES notation for tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate?

The canonical SMILES for tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate?

The InChIKey is NNWPYXJGMIYDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H8N2O2.4C5H5N.6Mn.4NO3.2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*1-2-4-6-5-3-1;;;;;;;4*2-1(3)4;;/h4*1-8H;4*1-5H;;;;;;;;;;;;/q4*-2;;;;;2*+2;4*+3;4*-1;2*-2.

What are the key properties of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate?

tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate has a molecular weight of 1726.84 g/mol, XLogP of 0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate is sourced from PubChem (CID 139144210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).