tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate

C59H78Cl2Cu3N6O21P2 — CID 139126290

About tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate

tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate (PubChem CID 139126290) has the molecular formula C59H78Cl2Cu3N6O21P2 and a molecular weight of 1530.79 g/mol. Its IUPAC name is tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate.

Molecular Properties

• Compound Name: tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate
• PubChem CID: 139126290
• Molecular Formula: C59H78Cl2Cu3N6O21P2
• Molecular Weight: 1530.79 g/mol
• Exact Mass: 1527.20
• IUPAC Name: tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate
• SMILES: CC(C)c1cccc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cccc(C(C)C)c1OP(=O)([O-])[O-].CO.CO.CO.CO.CO.[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C12H19O4P.3C10H8N2.5CH4O.2ClHO4.3Cu/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)16-17(13,14)15;3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*1-2;2*2-1(3,4)5;;;/h2*5-9H,1-4H3,(H2,13,14,15);3*1-8H;5*2H,1H3;2*(H,2,3,4,5);;;/q;;;;;;;;;;;;3*+2/p-6
• InChIKey: PDJGVXULIDDUID-UHFFFAOYSA-H
• XLogP: -0.76
• TPSA: 507.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1530.79
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate?

The IUPAC name of tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate (CID 139126290) is tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate.

What is the SMILES notation for tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate?

The canonical SMILES for tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate is CC(C)c1cccc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cccc(C(C)C)c1OP(=O)([O-])[O-].CO.CO.CO.CO.CO.[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate?

The InChIKey is PDJGVXULIDDUID-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H19O4P.3C10H8N2.5CH4O.2ClHO4.3Cu/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)16-17(13,14)15;3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*1-2;2*2-1(3,4)5;;;/h2*5-9H,1-4H3,(H2,13,14,15);3*1-8H;5*2H,1H3;2*(H,2,3,4,5);;;/q;;;;;;;;;;;;3*+2/p-6.

What are the key properties of tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate?

tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate has a molecular weight of 1530.79 g/mol, XLogP of -0.76, 11 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate is sourced from PubChem (CID 139126290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).