copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate

C60H48B2CuF8N12O12 — CID 139128108

About copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate

copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate (PubChem CID 139128108) has the molecular formula C60H48B2CuF8N12O12 and a molecular weight of 1366.27 g/mol. Its IUPAC name is copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate.

Molecular Properties

• Compound Name: copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate
• PubChem CID: 139128108
• Molecular Formula: C60H48B2CuF8N12O12
• Molecular Weight: 1366.27 g/mol
• Exact Mass: 1365.29
• IUPAC Name: copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate
• SMILES: F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
• InChI: InChI=1S/6C10H8N2O2.2BF4.Cu/c6*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*2-1(3,4)5;/h6*1-8H;;;/q;;;;;;2*-1;+2
• InChIKey: PALQUEHWTKKXGW-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 323.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.27
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate?

The IUPAC name of copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate (CID 139128108) is copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate.

What is the SMILES notation for copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate?

The canonical SMILES for copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.

What is the InChIKey of copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate?

The InChIKey is PALQUEHWTKKXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H8N2O2.2BF4.Cu/c6*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*2-1(3,4)5;/h6*1-8H;;;/q;;;;;;2*-1;+2.

What are the key properties of copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate?

copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate has a molecular weight of 1366.27 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate is sourced from PubChem (CID 139128108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).