pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide

C48H74Cu5N4O22 — CID 139134241

About pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide

pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide (PubChem CID 139134241) has the molecular formula C48H74Cu5N4O22 and a molecular weight of 1376.86 g/mol. Its IUPAC name is pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide.

Molecular Properties

• Compound Name: pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide
• PubChem CID: 139134241
• Molecular Formula: C48H74Cu5N4O22
• Molecular Weight: 1376.86 g/mol
• Exact Mass: 1373.13
• IUPAC Name: pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCO.CCO.CCO.CCO.CCO[C@@]([O-])(c1ccccn1)[C@@]([O-])(OCC)c1ccccn1.CCO[C@]([O-])(c1ccccn1)[C@]([O-])(OCC)c1ccccn1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-]
• InChI: InChI=1S/2C16H18N2O4.4C2H4O2.4C2H6O.5Cu.2H2O/c2*1-3-21-15(19,13-9-5-7-11-17-13)16(20,22-4-2)14-10-6-8-12-18-14;4*1-2(3)4;4*1-2-3;;;;;;;/h2*5-12H,3-4H2,1-2H3;4*1H3,(H,3,4);4*3H,2H2,1H3;;;;;;2*1H2/q2*-2;;;;;;;;;5*+2;;/p-6/t2*15-,16-;;;;;;;;;;;;;;;/m10.............../s1
• InChIKey: XWTPJYRWAARLFF-HYUAPTHDSA-H
• XLogP: -4.79
• TPSA: 482.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.86
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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 pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide?

The IUPAC name of pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide (CID 139134241) is pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide.

What is the SMILES notation for pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide?

The canonical SMILES for pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCO.CCO.CCO.CCO.CCO[C@@]([O-])(c1ccccn1)[C@@]([O-])(OCC)c1ccccn1.CCO[C@]([O-])(c1ccccn1)[C@]([O-])(OCC)c1ccccn1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].

What is the InChIKey of pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide?

The InChIKey is XWTPJYRWAARLFF-HYUAPTHDSA-H. The full InChI is InChI=1S/2C16H18N2O4.4C2H4O2.4C2H6O.5Cu.2H2O/c2*1-3-21-15(19,13-9-5-7-11-17-13)16(20,22-4-2)14-10-6-8-12-18-14;4*1-2(3)4;4*1-2-3;;;;;;;/h2*5-12H,3-4H2,1-2H3;4*1H3,(H,3,4);4*3H,2H2,1H3;;;;;;2*1H2/q2*-2;;;;;;;;;5*+2;;/p-6/t2*15-,16-;;;;;;;;;;;;;;;/m10.............../s1.

What are the key properties of pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide?

pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide has a molecular weight of 1376.86 g/mol, XLogP of -4.79, 14 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide is sourced from PubChem (CID 139134241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).