tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate

C56H52Cu3N18O18S4 — CID 139176827

About tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate

tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate (PubChem CID 139176827) has the molecular formula C56H52Cu3N18O18S4 and a molecular weight of 1584.05 g/mol. Its IUPAC name is tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate.

Molecular Properties

• Compound Name: tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate
• PubChem CID: 139176827
• Molecular Formula: C56H52Cu3N18O18S4
• Molecular Weight: 1584.05 g/mol
• Exact Mass: 1581.05
• IUPAC Name: tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate
• SMILES: Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.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]
• InChI: InChI=1S/4C14H13N3S.3Cu.6NO3/c4*1-10-8-11(2)17(16-10)14-15-13(9-18-14)12-6-4-3-5-7-12;;;;6*2-1(3)4/h4*3-9H,1-2H3;;;;;;;;;/q;;;;3*+2;6*-1
• InChIKey: XHFNOKVRHPNAAN-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 520.04 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.05
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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 tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate?

The IUPAC name of tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate (CID 139176827) is tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate.

What is the SMILES notation for tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate?

The canonical SMILES for tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate is Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1.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].

What is the InChIKey of tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate?

The InChIKey is XHFNOKVRHPNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H13N3S.3Cu.6NO3/c4*1-10-8-11(2)17(16-10)14-15-13(9-18-14)12-6-4-3-5-7-12;;;;6*2-1(3)4/h4*3-9H,1-2H3;;;;;;;;;/q;;;;3*+2;6*-1.

What are the key properties of tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate?

tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate has a molecular weight of 1584.05 g/mol, XLogP of 13.01, 8 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate is sourced from PubChem (CID 139176827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).