copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate

C65H72Cl2CuGdN9O21 — CID 139164151

About copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate

copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate (PubChem CID 139164151) has the molecular formula C65H72Cl2CuGdN9O21 and a molecular weight of 1607.03 g/mol. Its IUPAC name is copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate.

Molecular Properties

• Compound Name: copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate
• PubChem CID: 139164151
• Molecular Formula: C65H72Cl2CuGdN9O21
• Molecular Weight: 1607.03 g/mol
• Exact Mass: 1605.28
• IUPAC Name: copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate
• SMILES: CCO.CCO[C@@]([O-])(c1ccccn1)c1cccc([C@@](O)(OCC)c2ccccn2)n1.CCO[C@@]([O-])(c1ccccn1)c1cccc([C@@](O)(OCC)c2ccccn2)n1.CCO[C@]([O-])(c1ccccn1)c1cccc([C@@](O)(OCC)c2ccccn2)n1.[Cu+2].[Gd+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/3C21H22N3O4.C2H6O.2ClHO4.Cu.Gd/c3*1-3-27-20(25,16-10-5-7-14-22-16)18-12-9-13-19(24-18)21(26,28-4-2)17-11-6-8-15-23-17;1-2-3;2*2-1(3,4)5;;/h3*5-15,25H,3-4H2,1-2H3;3H,2H2,1H3;2*(H,2,3,4,5);;/q3*-1;;;;+2;+3/p-2/t20-,21+;2*20-,21-;;;;;/m000...../s1
• InChIKey: GJWJSSSEYUURBY-XFYVBBGTSA-L
• XLogP: -4.42
• TPSA: 505.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1607.03
LogP ≤ 5	-4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate?

The IUPAC name of copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate (CID 139164151) is copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate.

What is the SMILES notation for copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate?

The canonical SMILES for copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate is CCO.CCO[C@@]([O-])(c1ccccn1)c1cccc([C@@](O)(OCC)c2ccccn2)n1.CCO[C@@]([O-])(c1ccccn1)c1cccc([C@@](O)(OCC)c2ccccn2)n1.CCO[C@]([O-])(c1ccccn1)c1cccc([C@@](O)(OCC)c2ccccn2)n1.[Cu+2].[Gd+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate?

The InChIKey is GJWJSSSEYUURBY-XFYVBBGTSA-L. The full InChI is InChI=1S/3C21H22N3O4.C2H6O.2ClHO4.Cu.Gd/c3*1-3-27-20(25,16-10-5-7-14-22-16)18-12-9-13-19(24-18)21(26,28-4-2)17-11-6-8-15-23-17;1-2-3;2*2-1(3,4)5;;/h3*5-15,25H,3-4H2,1-2H3;3H,2H2,1H3;2*(H,2,3,4,5);;/q3*-1;;;;+2;+3/p-2/t20-,21+;2*20-,21-;;;;;/m000...../s1.

What are the key properties of copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate?

copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate has a molecular weight of 1607.03 g/mol, XLogP of -4.42, 24 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for copper;ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);diperchlorate is sourced from PubChem (CID 139164151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).