Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate

C₆₈H₇₆Cu₄F₁₂N₁₀O₈P₂ — CID 139154311

About Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate

Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate (PubChem CID 139154311) has the molecular formula C₆₈H₇₆Cu₄F₁₂N₁₀O₈P₂ and a molecular weight of 1705.53 g/mol. Its IUPAC name is tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate.

Molecular Properties

• Compound Name: Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate
• PubChem CID: 139154311
• Molecular Formula: C₆₈H₇₆Cu₄F₁₂N₁₀O₈P₂
• Molecular Weight: 1705.53 g/mol
• Exact Mass: 1702.23
• IUPAC Name: tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate
• SMILES: CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC[C@@H]([O-])CN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.[O-]c1ccccc1/C=N/CC[C@@H]([O-])CN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/2C32H36N5O2.2C2H4O2.4Cu.2F6P/c2*38-31(16-19-33-22-28-12-4-5-15-32(28)39)26-36(23-27-10-2-1-3-11-27)20-21-37(24-29-13-6-8-17-34-29)25-30-14-7-9-18-35-30;2*1-2(3)4;;;;;2*1-7(2,3,4,5)6/h2*1-15,17-18,22,31,39H,16,19-21,23-26H2;2*1H3,(H,3,4);;;;;;/q2*-1;;;4*+2;2*-1/p-4/b2*33-22+;;;;;;;;/t2*31-;;;;;;;;/m11......../s1
• InChIKey: GWWZNONOYTUVSG-VTESSUMJSA-J
• XLogP: 10.85
• TPSA: 261.74 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.53
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate?

The IUPAC name of Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate (CID 139154311) is tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate.

What is the SMILES notation for Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate?

The canonical SMILES for Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate is CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC[C@@H]([O-])CN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.[O-]c1ccccc1/C=N/CC[C@@H]([O-])CN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.

What is the InChIKey of Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate?

The InChIKey is GWWZNONOYTUVSG-VTESSUMJSA-J. The full InChI is InChI=1S/2C32H36N5O2.2C2H4O2.4Cu.2F6P/c2*38-31(16-19-33-22-28-12-4-5-15-32(28)39)26-36(23-27-10-2-1-3-11-27)20-21-37(24-29-13-6-8-17-34-29)25-30-14-7-9-18-35-30;2*1-2(3)4;;;;;2*1-7(2,3,4,5)6/h2*1-15,17-18,22,31,39H,16,19-21,23-26H2;2*1H3,(H,3,4);;;;;;/q2*-1;;;4*+2;2*-1/p-4/b2*33-22+;;;;;;;;/t2*31-;;;;;;;;/m11......../s1.

What are the key properties of Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate?

Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate has a molecular weight of 1705.53 g/mol, XLogP of 10.85, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate is sourced from PubChem (CID 139154311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139154311 — identifiers, structure, computed properties (public domain)

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