dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate

C42H42Cu2N6O16 — CID 139076866

About dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate

dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate (PubChem CID 139076866) has the molecular formula C42H42Cu2N6O16 and a molecular weight of 1013.92 g/mol. Its IUPAC name is dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate.

Molecular Properties

• Compound Name: dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate
• PubChem CID: 139076866
• Molecular Formula: C42H42Cu2N6O16
• Molecular Weight: 1013.92 g/mol
• Exact Mass: 1012.12
• IUPAC Name: dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate
• SMILES: Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2].[Cu+2]
• InChI: InChI=1S/2C14H12N2.2C7H5NO5.2Cu.6H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;;;;/h2*3-8H,1-2H3;2*1-2H,(H,8,9)(H,10,11)(H,12,13);;;6*1H2/q;;;;2*+2;;;;;;/p-4
• InChIKey: TUTDQXLJOFCFNZ-UHFFFAOYSA-J
• XLogP: -3.13
• TPSA: 467.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.92
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate?

The IUPAC name of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate (CID 139076866) is dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate.

What is the SMILES notation for dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate?

The canonical SMILES for dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2].[Cu+2].

What is the InChIKey of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate?

The InChIKey is TUTDQXLJOFCFNZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H12N2.2C7H5NO5.2Cu.6H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;;;;/h2*3-8H,1-2H3;2*1-2H,(H,8,9)(H,10,11)(H,12,13);;;6*1H2/q;;;;2*+2;;;;;;/p-4.

What are the key properties of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate?

dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate has a molecular weight of 1013.92 g/mol, XLogP of -3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(2,9-dimethyl-1,10-phenanthroline);bis(4-hydroxypyridine-2,6-dicarboxylate);hexahydrate is sourced from PubChem (CID 139076866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).