tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate

C34H36Cu4N18O30Tb2 — CID 139173153

About tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate

tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate (PubChem CID 139173153) has the molecular formula C34H36Cu4N18O30Tb2 and a molecular weight of 1748.79 g/mol. Its IUPAC name is tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate.

Molecular Properties

• Compound Name: tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate
• PubChem CID: 139173153
• Molecular Formula: C34H36Cu4N18O30Tb2
• Molecular Weight: 1748.79 g/mol
• Exact Mass: 1745.75
• IUPAC Name: tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[OH-].[OH-].[Tb+3].[Tb+3]
• InChI: InChI=1S/2C11H8N2O2.6C2H3N.4Cu.8NO3.2H2O.2Tb/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;6*1-2-3;;;;;8*2-1(3)4;;;;/h2*1-8H;6*1H3;;;;;;;;;;;;;2*1H2;;/q2*-2;;;;;;;4*+2;8*-1;;;2*+3/p-2
• InChIKey: VXJUDYALLICPLS-UHFFFAOYSA-L
• XLogP: -0.30
• TPSA: 876.14 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1748.79
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate?

The IUPAC name of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate (CID 139173153) is tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate.

What is the SMILES notation for tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate?

The canonical SMILES for tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[OH-].[OH-].[Tb+3].[Tb+3].

What is the InChIKey of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate?

The InChIKey is VXJUDYALLICPLS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8N2O2.6C2H3N.4Cu.8NO3.2H2O.2Tb/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;6*1-2-3;;;;;8*2-1(3)4;;;;/h2*1-8H;6*1H3;;;;;;;;;;;;;2*1H2;;/q2*-2;;;;;;;4*+2;8*-1;;;2*+3/p-2.

What are the key properties of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate?

tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate has a molecular weight of 1748.79 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(terbium(3+));dihydroxide;octanitrate is sourced from PubChem (CID 139173153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).