dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate

C56H48Cu2I2N8O5 — CID 139075222

About dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate

dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate (PubChem CID 139075222) has the molecular formula C56H48Cu2I2N8O5 and a molecular weight of 1293.95 g/mol. Its IUPAC name is dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate.

Molecular Properties

• Compound Name: dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate
• PubChem CID: 139075222
• Molecular Formula: C56H48Cu2I2N8O5
• Molecular Weight: 1293.95 g/mol
• Exact Mass: 1292.04
• IUPAC Name: dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate
• SMILES: Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Cu+2].[Cu+2].[I-].[I-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/4C10H8N2.2C8H8O2.2Cu.2HI.H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-2-4-7(5-3-6)8(9)10;;;;;/h4*1-8H;2*2-5H,1H3,(H,9,10);;;2*1H;1H2/q;;;;;;2*+2;;;/p-4
• InChIKey: PHVONQTWSUNRIJ-UHFFFAOYSA-J
• XLogP: 2.47
• TPSA: 214.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.95
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate?

The IUPAC name of dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate (CID 139075222) is dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate.

What is the SMILES notation for dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate?

The canonical SMILES for dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Cu+2].[Cu+2].[I-].[I-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate?

The InChIKey is PHVONQTWSUNRIJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.2C8H8O2.2Cu.2HI.H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-2-4-7(5-3-6)8(9)10;;;;;/h4*1-8H;2*2-5H,1H3,(H,9,10);;;2*1H;1H2/q;;;;;;2*+2;;;/p-4.

What are the key properties of dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate?

dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate has a molecular weight of 1293.95 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(4-methylbenzoate);tetrakis(2-pyridin-2-ylpyridine);diiodide;hydrate is sourced from PubChem (CID 139075222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).