2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate

C21H9N6O6RuS3-2 — CID 58489235

About 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate

2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate (PubChem CID 58489235) has the molecular formula C21H9N6O6RuS3-2 and a molecular weight of 638.61 g/mol. Its IUPAC name is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate
• PubChem CID: 58489235
• Molecular Formula: C21H9N6O6RuS3-2
• Molecular Weight: 638.61 g/mol
• Exact Mass: 638.88
• IUPAC Name: 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate
• SMILES: N#C[S-].N#C[S-].N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+3]
• InChI: InChI=1S/C18H11N3O6.3CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);3*3H;/q;;;;+3/p-5
• InChIKey: LPVHTJWNVMBJGA-UHFFFAOYSA-I
• XLogP: -0.33
• TPSA: 227.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.61
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate?

The IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate (CID 58489235) is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate.

What is the SMILES notation for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate?

The canonical SMILES for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate is N#C[S-].N#C[S-].N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+3].

What is the InChIKey of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate?

The InChIKey is LPVHTJWNVMBJGA-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H11N3O6.3CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);3*3H;/q;;;;+3/p-5.

What are the key properties of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate?

2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate has a molecular weight of 638.61 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);trithiocyanate is sourced from PubChem (CID 58489235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).