tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate

C50H42Gd2Mn4N12O32-24 — CID 139144145

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

tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate (PubChem CID 139144145) has the molecular formula C50H42Gd2Mn4N12O32-24 and a molecular weight of 1857.19 g/mol. Its IUPAC name is tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate.

Molecular Properties

• Compound Name: tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate
• PubChem CID: 139144145
• Molecular Formula: C50H42Gd2Mn4N12O32-24
• Molecular Weight: 1857.19 g/mol
• Exact Mass: 1857.82
• IUPAC Name: tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate
• SMILES: CCC(=O)[O-].CCC(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3].[Gd+3].[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
• InChI: InChI=1S/4C11H8N2O2.2C3H6O2.2Gd.4Mn.4NO3.8O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-3(4)5;;;;;;;4*2-1(3)4;;;;;;;;/h4*1-8H;2*2H2,1H3,(H,4,5);;;;;;;;;;;;;;;;;;/q4*-2;;;2*+3;;;;;4*-1;8*-2/p-2
• InChIKey: DSVFCQIEIJEHHS-UHFFFAOYSA-L
• XLogP: -6.03
• TPSA: 860.66 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1857.19
LogP ≤ 5	-6.03
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(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate?

The IUPAC name of tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate (CID 139144145) is tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate.

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

The canonical SMILES for tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate is CCC(=O)[O-].CCC(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3].[Gd+3].[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.

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

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

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

tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate has a molecular weight of 1857.19 g/mol, XLogP of -6.03, 10 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(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate is sourced from PubChem (CID 139144145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).