2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate

C39H28N8O7RuS — CID 145155995

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate (PubChem CID 145155995) has the molecular formula C39H28N8O7RuS and a molecular weight of 853.84 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate
• PubChem CID: 145155995
• Molecular Formula: C39H28N8O7RuS
• Molecular Weight: 853.84 g/mol
• Exact Mass: 854.08
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate
• SMILES: Cc1oc(-c2ccc(-c3cc(-c4cccnc4)n[n-]3)nc2)c(C)c1C.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C20H17N4O.C18H11N3O6.CHNS.Ru/c1-12-13(2)20(25-14(12)3)16-6-7-17(22-11-16)19-9-18(23-24-19)15-5-4-8-21-10-15;22-16(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;2-1-3;/h4-11H,1-3H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1
• InChIKey: HPDDRGDNHODXPR-UHFFFAOYSA-M
• XLogP: 6.66
• TPSA: 240.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.84
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate (CID 145155995) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate is Cc1oc(-c2ccc(-c3cc(-c4cccnc4)n[n-]3)nc2)c(C)c1C.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate?

The InChIKey is HPDDRGDNHODXPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N4O.C18H11N3O6.CHNS.Ru/c1-12-13(2)20(25-14(12)3)16-6-7-17(22-11-16)19-9-18(23-24-19)15-5-4-8-21-10-15;22-16(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;2-1-3;/h4-11H,1-3H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate has a molecular weight of 853.84 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3-pyridin-3-ylpyrazol-1-id-5-yl)-5-(3,4,5-trimethylfuran-2-yl)pyridine;ruthenium(2+);thiocyanate is sourced from PubChem (CID 145155995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).