dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate

C62H44Cl4Cu2N10O10 — CID 139160690

About dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate

dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate (PubChem CID 139160690) has the molecular formula C62H44Cl4Cu2N10O10 and a molecular weight of 1358.00 g/mol. Its IUPAC name is dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate.

Molecular Properties

• Compound Name: dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate
• PubChem CID: 139160690
• Molecular Formula: C62H44Cl4Cu2N10O10
• Molecular Weight: 1358.00 g/mol
• Exact Mass: 1354.06
• IUPAC Name: dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate
• SMILES: O.O.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/5C10H8N2.2C6H2Cl2O4.2Cu.2H2O/c5*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*7-1-3(9)5(11)2(8)6(12)4(1)10;;;;/h5*1-8H;2*9,11H;;;2*1H2/q;;;;;;;2*+2;;/p-4
• InChIKey: GOQMOBXZNDFNFP-UHFFFAOYSA-J
• XLogP: 6.58
• TPSA: 352.42 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.00
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate (CID 139160690) is dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate.

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

The canonical SMILES for dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate is O.O.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate?

The InChIKey is GOQMOBXZNDFNFP-UHFFFAOYSA-J. The full InChI is InChI=1S/5C10H8N2.2C6H2Cl2O4.2Cu.2H2O/c5*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*7-1-3(9)5(11)2(8)6(12)4(1)10;;;;/h5*1-8H;2*9,11H;;;2*1H2/q;;;;;;;2*+2;;/p-4.

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

dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate has a molecular weight of 1358.00 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate is sourced from PubChem (CID 139160690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).