bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate

C26H16N6O8RuS2 — CID 20688135

About bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate

bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 20688135) has the molecular formula C26H16N6O8RuS2 and a molecular weight of 705.65 g/mol. Its IUPAC name is bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 20688135
• Molecular Formula: C26H16N6O8RuS2
• Molecular Weight: 705.65 g/mol
• Exact Mass: 705.95
• IUPAC Name: bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/2C12H8N2O4.CHNS.CNS.Ru/c2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2*1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: LOGNGZSHQGBFRQ-UHFFFAOYSA-M
• XLogP: 3.75
• TPSA: 246.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate (CID 20688135) is bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate.

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

The canonical SMILES for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate?

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

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

bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 705.65 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 20688135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).