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

C38H24N6O4RuS2 — CID 58089461

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089461) has the molecular formula C38H24N6O4RuS2 and a molecular weight of 793.85 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58089461
• Molecular Formula: C38H24N6O4RuS2
• Molecular Weight: 793.85 g/mol
• Exact Mass: 794.03
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-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].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
• InChI: InChI=1S/C24H16N2.C12H8N2O4.CHNS.CNS.Ru/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-16H;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: XHVSXTIJBRIAJB-UHFFFAOYSA-M
• XLogP: 8.33
• TPSA: 172.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.85
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089461) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate.

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

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-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].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.

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

The InChIKey is XHVSXTIJBRIAJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16N2.C12H8N2O4.CHNS.CNS.Ru/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-16H;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-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 793.85 g/mol, XLogP of 8.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).