dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate

C69H49Cu2N12O19Tb — CID 139084251

About dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate

dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate (PubChem CID 139084251) has the molecular formula C69H49Cu2N12O19Tb and a molecular weight of 1636.23 g/mol. Its IUPAC name is dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate.

Molecular Properties

• Compound Name: dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate
• PubChem CID: 139084251
• Molecular Formula: C69H49Cu2N12O19Tb
• Molecular Weight: 1636.23 g/mol
• Exact Mass: 1634.11
• IUPAC Name: dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate
• SMILES: O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/4C12H8N2.3C7H5NO4.2Cu.NO3.4H2O.Tb/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-6(10)4-2-1-3-5(8-4)7(11)12;;;2-1(3)4;;;;;/h4*1-8H;3*1-3H,(H,9,10)(H,11,12);;;;4*1H2;/q;;;;;;;2*+2;-1;;;;;+3/p-6
• InChIKey: UJMAZLHZTXLOLP-UHFFFAOYSA-H
• XLogP: 1.01
• TPSA: 574.77 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.23
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate?

The IUPAC name of dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate (CID 139084251) is dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate.

What is the SMILES notation for dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate?

The canonical SMILES for dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate is O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate?

The InChIKey is UJMAZLHZTXLOLP-UHFFFAOYSA-H. The full InChI is InChI=1S/4C12H8N2.3C7H5NO4.2Cu.NO3.4H2O.Tb/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-6(10)4-2-1-3-5(8-4)7(11)12;;;2-1(3)4;;;;;/h4*1-8H;3*1-3H,(H,9,10)(H,11,12);;;;4*1H2;/q;;;;;;;2*+2;-1;;;;;+3/p-6.

What are the key properties of dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate?

dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate has a molecular weight of 1636.23 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;tetrakis(1,10-phenanthroline);tris(pyridine-2,6-dicarboxylate);terbium(3+);nitrate;tetrahydrate is sourced from PubChem (CID 139084251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).