heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate

C84H112B2Cu7F14N18O8 — CID 139132738

About heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate

heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate (PubChem CID 139132738) has the molecular formula C84H112B2Cu7F14N18O8 and a molecular weight of 2234.36 g/mol. Its IUPAC name is heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate.

Molecular Properties

• Compound Name: heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate
• PubChem CID: 139132738
• Molecular Formula: C84H112B2Cu7F14N18O8
• Molecular Weight: 2234.36 g/mol
• Exact Mass: 2229.39
• IUPAC Name: heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate
• SMILES: CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]CC(F)(F)F.[O-]CC(F)(F)F.[OH-].[OH-].[OH-].[OH-]
• InChI: InChI=1S/6C12H14N3.2C4H10O.2C2H2F3O.2BF4.7Cu.4H2O/c6*1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;2*1-3-5-4-2;2*3-2(4,5)1-6;2*2-1(3,4)5;;;;;;;;;;;/h6*4-8H,1-3H3;2*3-4H2,1-2H3;2*1H2;;;;;;;;;;4*1H2/q6*-1;;;4*-1;7*+2;;;;/p-4
• InChIKey: DHWBJDFURMCYRS-UHFFFAOYSA-J
• XLogP: 18.17
• TPSA: 423.86 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.36
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate?

The IUPAC name of heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate (CID 139132738) is heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate.

What is the SMILES notation for heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate?

The canonical SMILES for heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate is CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CC(C)(C)c1cc(-c2ccccn2)n[n-]1.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]CC(F)(F)F.[O-]CC(F)(F)F.[OH-].[OH-].[OH-].[OH-].

What is the InChIKey of heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate?

The InChIKey is DHWBJDFURMCYRS-UHFFFAOYSA-J. The full InChI is InChI=1S/6C12H14N3.2C4H10O.2C2H2F3O.2BF4.7Cu.4H2O/c6*1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;2*1-3-5-4-2;2*3-2(4,5)1-6;2*2-1(3,4)5;;;;;;;;;;;/h6*4-8H,1-3H3;2*3-4H2,1-2H3;2*1H2;;;;;;;;;;4*1H2/q6*-1;;;4*-1;7*+2;;;;/p-4.

What are the key properties of heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate?

heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate has a molecular weight of 2234.36 g/mol, XLogP of 18.17, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for heptacopper;hexakis(2-(5-tert-butylpyrazol-1-id-3-yl)pyridine);ethoxyethane;bis(2,2,2-trifluoroethanolate);tetrahydroxide;ditetrafluoroborate is sourced from PubChem (CID 139132738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).