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

C65H72Cl2GdN9NiO21 — CID 139164153

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

ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate (PubChem CID 139164153) has the molecular formula C65H72Cl2GdN9NiO21 and a molecular weight of 1602.18 g/mol. Its IUPAC name is ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate.

Molecular Properties

• Compound Name: ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate
• PubChem CID: 139164153
• Molecular Formula: C65H72Cl2GdN9NiO21
• Molecular Weight: 1602.18 g/mol
• Exact Mass: 1600.28
• IUPAC Name: ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);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.[Gd+3].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/3C21H22N3O4.C2H6O.2ClHO4.Gd.Ni/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;;;;+3;+2/p-2/t3*20-,21-;;;;;/m000...../s1
• InChIKey: VABBHRVUOJHOFM-OFYLRXMMSA-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	1602.18
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 ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate?

The IUPAC name of ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate (CID 139164153) is ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate.

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

The canonical SMILES for ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);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.[Gd+3].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

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

The InChIKey is VABBHRVUOJHOFM-OFYLRXMMSA-L. The full InChI is InChI=1S/3C21H22N3O4.C2H6O.2ClHO4.Gd.Ni/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;;;;+3;+2/p-2/t3*20-,21-;;;;;/m000...../s1.

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

ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate has a molecular weight of 1602.18 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 ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate is sourced from PubChem (CID 139164153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).