bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

C26H16N6O8RuS2 — CID 58219820

About bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (PubChem CID 58219820) has the molecular formula C26H16N6O8RuS2 and a molecular weight of 705.65 g/mol. Its IUPAC name is bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
• PubChem CID: 58219820
• Molecular Formula: C26H16N6O8RuS2
• Molecular Weight: 705.65 g/mol
• Exact Mass: 705.95
• IUPAC Name: bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
• SMILES: O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/2C12H8N2O4.2CNS.Ru/c2*15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h2*1-7H,(H,16,17);;;/q;;2*-1;+2
• InChIKey: CFPHQVPTNCFTBQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 223.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

The IUPAC name of bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (CID 58219820) is bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

What is the SMILES notation for bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

The canonical SMILES for bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

The InChIKey is CFPHQVPTNCFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2O4.2CNS.Ru/c2*15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h2*1-7H,(H,16,17);;;/q;;2*-1;+2.

What are the key properties of bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate has a molecular weight of 705.65 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58219820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).