tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate

C48H40Cd4N12O16 — CID 139201767

About tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate

tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate (PubChem CID 139201767) has the molecular formula C48H40Cd4N12O16 and a molecular weight of 1490.56 g/mol. Its IUPAC name is tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate.

Molecular Properties

• Compound Name: tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate
• PubChem CID: 139201767
• Molecular Formula: C48H40Cd4N12O16
• Molecular Weight: 1490.56 g/mol
• Exact Mass: 1495.88
• IUPAC Name: tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate
• SMILES: COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[N-]=C=O.[N-]=C=O.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1
• InChI: InChI=1S/2C12H11N2O2.2C11H9N2O2.2CNO.4Cd.2NO3/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1-3;;;;;2*2-1(3)4/h2*2-9H,1H3;2*1-8,14H;;;;;;;;/q6*-1;4*+2;2*-1
• InChIKey: RZZGGLQKBUZMJN-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 465.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1490.56
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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 tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate?

The IUPAC name of tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate (CID 139201767) is tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate.

What is the SMILES notation for tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate?

The canonical SMILES for tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate is COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[N-]=C=O.[N-]=C=O.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.

What is the InChIKey of tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate?

The InChIKey is RZZGGLQKBUZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N2O2.2C11H9N2O2.2CNO.4Cd.2NO3/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1-3;;;;;2*2-1(3)4/h2*2-9H,1H3;2*1-8,14H;;;;;;;;/q6*-1;4*+2;2*-1.

What are the key properties of tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate?

tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate has a molecular weight of 1490.56 g/mol, XLogP of 0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate is sourced from PubChem (CID 139201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).