2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C26H18N6O8RuS2 — CID 21058887

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 21058887) has the molecular formula C26H18N6O8RuS2 and a molecular weight of 707.67 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
• PubChem CID: 21058887
• Molecular Formula: C26H18N6O8RuS2
• Molecular Weight: 707.67 g/mol
• Exact Mass: 707.97
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(OCO)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C12H10N2O4.C12H8N2O4.2CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15H,7H2,(H,16,17);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: ARRRJFQDPBZHAM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 237.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 21058887) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

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

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The InChIKey is ARRRJFQDPBZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4.C12H8N2O4.2CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15H,7H2,(H,16,17);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 707.67 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 21058887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).