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

C72H62Cl2Gd2Mn4N14O30-16 — CID 139144143

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

bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate (PubChem CID 139144143) has the molecular formula C72H62Cl2Gd2Mn4N14O30-16 and a molecular weight of 2208.51 g/mol. Its IUPAC name is bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate.

Molecular Properties

• Compound Name: bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate
• PubChem CID: 139144143
• Molecular Formula: C72H62Cl2Gd2Mn4N14O30-16
• Molecular Weight: 2208.51 g/mol
• Exact Mass: 2207.92
• IUPAC Name: bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate
• SMILES: C[O-].C[O-].C[O-].C[O-].O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.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-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/4C11H8N2O2.2C7H5ClO2.2C5H5N.4CH3O.2Gd.4Mn.4NO3.2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2-4-6-5-3-1;4*1-2;;;;;;;4*2-1(3)4;;/h4*1-8H;2*1-4H,(H,9,10);2*1-5H;4*1H3;;;;;;;;;;;;/q4*-2;;;;;4*-1;2*+3;;;;;4*-1;2*-2/p-2
• InChIKey: OTXJZUSUBFRKFJ-UHFFFAOYSA-L
• XLogP: -4.13
• TPSA: 807.68 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2208.51
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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 bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate?

The IUPAC name of bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate (CID 139144143) is bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate.

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

The canonical SMILES for bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate is C[O-].C[O-].C[O-].C[O-].O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.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-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.c1ccncc1.c1ccncc1.

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

The InChIKey is OTXJZUSUBFRKFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H8N2O2.2C7H5ClO2.2C5H5N.4CH3O.2Gd.4Mn.4NO3.2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2-4-6-5-3-1;4*1-2;;;;;;;4*2-1(3)4;;/h4*1-8H;2*1-4H,(H,9,10);2*1-5H;4*1H3;;;;;;;;;;;;/q4*-2;;;;;4*-1;2*+3;;;;;4*-1;2*-2/p-2.

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

bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate has a molecular weight of 2208.51 g/mol, XLogP of -4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate is sourced from PubChem (CID 139144143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).