2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium

C36H24N8O6RuS3 — CID 145155964

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium (PubChem CID 145155964) has the molecular formula C36H24N8O6RuS3 and a molecular weight of 861.91 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium
• PubChem CID: 145155964
• Molecular Formula: C36H24N8O6RuS3
• Molecular Weight: 861.91 g/mol
• Exact Mass: 862.00
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium
• SMILES: Cc1ccc(-c2ccc(-c3cc(-c4nccs4)nn3CSC#N)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru]
• InChI: InChI=1S/C18H13N5S3.C18H11N3O6.Ru/c1-12-2-5-17(26-12)13-3-4-14(21-9-13)16-8-15(18-20-6-7-25-18)22-23(16)11-24-10-19;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;/h2-9H,11H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27)
• InChIKey: UJXJOZIPHHNHCZ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 217.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.91
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium (CID 145155964) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium is Cc1ccc(-c2ccc(-c3cc(-c4nccs4)nn3CSC#N)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium?

The InChIKey is UJXJOZIPHHNHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5S3.C18H11N3O6.Ru/c1-12-2-5-17(26-12)13-3-4-14(21-9-13)16-8-15(18-20-6-7-25-18)22-23(16)11-24-10-19;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;/h2-9H,11H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium has a molecular weight of 861.91 g/mol, XLogP of 7.57, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]-3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl thiocyanate;ruthenium is sourced from PubChem (CID 145155964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).