tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)

C48H22Cl6Cu3N6O12 — CID 139130008

About tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)

tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine) (PubChem CID 139130008) has the molecular formula C48H22Cl6Cu3N6O12 and a molecular weight of 1278.09 g/mol. Its IUPAC name is tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine).

Molecular Properties

• Compound Name: tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)
• PubChem CID: 139130008
• Molecular Formula: C48H22Cl6Cu3N6O12
• Molecular Weight: 1278.09 g/mol
• Exact Mass: 1272.73
• IUPAC Name: tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)
• SMILES: O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C15H11N3.3C6H2Cl2O4.3Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*7-1-3(9)5(11)2(8)6(12)4(1)10;;;/h2*1-11H;9,12H;2*9,11H;;;/q;;;;;3*+2/p-6
• InChIKey: NQAYDLGZIDNWEF-UHFFFAOYSA-H
• XLogP: 2.68
• TPSA: 318.12 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.09
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)?

The IUPAC name of tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine) (CID 139130008) is tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine).

What is the SMILES notation for tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)?

The canonical SMILES for tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine) is O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)?

The InChIKey is NQAYDLGZIDNWEF-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H11N3.3C6H2Cl2O4.3Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*7-1-3(9)5(11)2(8)6(12)4(1)10;;;/h2*1-11H;9,12H;2*9,11H;;;/q;;;;;3*+2/p-6.

What are the key properties of tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)?

tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine) has a molecular weight of 1278.09 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine) is sourced from PubChem (CID 139130008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).