tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate

C50H42Mn4N10O26Tb2-22 — CID 139144144

About tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate

tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate (PubChem CID 139144144) has the molecular formula C50H42Mn4N10O26Tb2-22 and a molecular weight of 1736.53 g/mol. Its IUPAC name is tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate.

Molecular Properties

• Compound Name: tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate
• PubChem CID: 139144144
• Molecular Formula: C50H42Mn4N10O26Tb2-22
• Molecular Weight: 1736.53 g/mol
• Exact Mass: 1735.84
• IUPAC Name: tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate
• SMILES: CCC(=O)[O-].CCC(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn].[Mn].[Mn].[Mn].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[Tb+3].[Tb+3]
• InChI: InChI=1S/4C11H8N2O2.2C3H6O2.4Mn.2NO3.8O.2Tb/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-3(4)5;;;;;2*2-1(3)4;;;;;;;;;;/h4*1-8H;2*2H2,1H3,(H,4,5);;;;;;;;;;;;;;;;/q4*-2;;;;;;;2*-1;8*-2;2*+3/p-2
• InChIKey: OLQDOVSORJRQKN-UHFFFAOYSA-L
• XLogP: -5.55
• TPSA: 728.26 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1736.53
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate?

The IUPAC name of tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate (CID 139144144) is tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate.

What is the SMILES notation for tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate?

The canonical SMILES for tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate is CCC(=O)[O-].CCC(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn].[Mn].[Mn].[Mn].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[Tb+3].[Tb+3].

What is the InChIKey of tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate?

The InChIKey is OLQDOVSORJRQKN-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H8N2O2.2C3H6O2.4Mn.2NO3.8O.2Tb/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-3(4)5;;;;;2*2-1(3)4;;;;;;;;;;/h4*1-8H;2*2H2,1H3,(H,4,5);;;;;;;;;;;;;;;;/q4*-2;;;;;;;2*-1;8*-2;2*+3/p-2.

What are the key properties of tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate?

tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate has a molecular weight of 1736.53 g/mol, XLogP of -5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate is sourced from PubChem (CID 139144144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).