dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate

C45H56Cl2Cu2F2N6O13 — CID 139132384

About dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate

dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate (PubChem CID 139132384) has the molecular formula C45H56Cl2Cu2F2N6O13 and a molecular weight of 1124.97 g/mol. Its IUPAC name is dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate.

Molecular Properties

• Compound Name: dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
• PubChem CID: 139132384
• Molecular Formula: C45H56Cl2Cu2F2N6O13
• Molecular Weight: 1124.97 g/mol
• Exact Mass: 1122.18
• IUPAC Name: dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(CN(Cc2ccccn2)Cc2cccc(F)n2)c([O-])c(CN(Cc2ccccn2)Cc2cccc(F)n2)c1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
• InChI: InChI=1S/C33H32F2N6O.3C4H8O.2ClHO4.2Cu.H2O/c1-24-16-25(18-40(20-27-8-2-4-14-36-27)22-29-10-6-12-31(34)38-29)33(42)26(17-24)19-41(21-28-9-3-5-15-37-28)23-30-11-7-13-32(35)39-30;3*1-2-4-5-3-1;2*2-1(3,4)5;;;/h2-17,42H,18-23H2,1H3;3*1-4H2;2*(H,2,3,4,5);;;1H2/q;;;;;;2*+2;/p-4
• InChIKey: KRDATILOGFKJRC-UHFFFAOYSA-J
• XLogP: -1.97
• TPSA: 323.27 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.97
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate?

The IUPAC name of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate (CID 139132384) is dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate.

What is the SMILES notation for dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate?

The canonical SMILES for dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate is C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(CN(Cc2ccccn2)Cc2cccc(F)n2)c([O-])c(CN(Cc2ccccn2)Cc2cccc(F)n2)c1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].

What is the InChIKey of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate?

The InChIKey is KRDATILOGFKJRC-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H32F2N6O.3C4H8O.2ClHO4.2Cu.H2O/c1-24-16-25(18-40(20-27-8-2-4-14-36-27)22-29-10-6-12-31(34)38-29)33(42)26(17-24)19-41(21-28-9-3-5-15-37-28)23-30-11-7-13-32(35)39-30;3*1-2-4-5-3-1;2*2-1(3,4)5;;;/h2-17,42H,18-23H2,1H3;3*1-4H2;2*(H,2,3,4,5);;;1H2/q;;;;;;2*+2;/p-4.

What are the key properties of dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate?

dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate has a molecular weight of 1124.97 g/mol, XLogP of -1.97, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate is sourced from PubChem (CID 139132384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).