2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate

C34H20N6O4RuS4 — CID 58089462

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089462) has the molecular formula C34H20N6O4RuS4 and a molecular weight of 805.91 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58089462
• Molecular Formula: C34H20N6O4RuS4
• Molecular Weight: 805.91 g/mol
• Exact Mass: 805.95
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].c1csc(-c2ccnc3c2ccc2c(-c4cccs4)ccnc23)c1
• InChI: InChI=1S/C20H12N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-3-17(23-11-1)13-7-9-21-19-15(13)5-6-16-14(8-10-22-20(16)19)18-4-2-12-24-18;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-12H;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: CLCIYURRMGWDQL-UHFFFAOYSA-M
• XLogP: 8.45
• TPSA: 172.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.91
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
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': 'Polycyclic_aromatic_hydrocarbon_3', '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 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089462) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].c1csc(-c2ccnc3c2ccc2c(-c4cccs4)ccnc23)c1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is CLCIYURRMGWDQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-3-17(23-11-1)13-7-9-21-19-15(13)5-6-16-14(8-10-22-20(16)19)18-4-2-12-24-18;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-12H;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 805.91 g/mol, XLogP of 8.45, 5 rotatable bonds, 2 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;4,7-dithiophen-2-yl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).