dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)

C68H40Cu2N8O16 — CID 139205966

About dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)

dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline) (PubChem CID 139205966) has the molecular formula C68H40Cu2N8O16 and a molecular weight of 1352.20 g/mol. Its IUPAC name is dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline).

Molecular Properties

• Compound Name: dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)
• PubChem CID: 139205966
• Molecular Formula: C68H40Cu2N8O16
• Molecular Weight: 1352.20 g/mol
• Exact Mass: 1350.12
• IUPAC Name: dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)
• SMILES: O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/4C12H8N2.2C10H6O8.2Cu/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h4*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;/q;;;;;;2*+2/p-4
• InChIKey: FOGVPOVZVRSBAZ-UHFFFAOYSA-J
• XLogP: 6.75
• TPSA: 412.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)?

The IUPAC name of dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline) (CID 139205966) is dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline).

What is the SMILES notation for dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)?

The canonical SMILES for dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline) is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)?

The InChIKey is FOGVPOVZVRSBAZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C12H8N2.2C10H6O8.2Cu/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h4*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;/q;;;;;;2*+2/p-4.

What are the key properties of dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline)?

dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline) has a molecular weight of 1352.20 g/mol, XLogP of 6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;benzene-1,2,4,5-tetracarboxylate;benzene-1,2,4,5-tetracarboxylic acid;tetrakis(1,10-phenanthroline) is sourced from PubChem (CID 139205966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).