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

C38H24N6O4RuS2 — CID 58089474

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

4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089474) has the molecular formula C38H24N6O4RuS2 and a molecular weight of 793.85 g/mol. Its IUPAC name is 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58089474
• Molecular Formula: C38H24N6O4RuS2
• Molecular Weight: 793.85 g/mol
• Exact Mass: 794.03
• IUPAC Name: 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: N#C[S-].O=COc1ccnc(-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;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h1-16H;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: LKDLNEWOASDVGL-UHFFFAOYSA-M
• XLogP: 8.16
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.85
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

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

The IUPAC name of 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089474) is 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

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

The canonical SMILES for 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.

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

The InChIKey is LKDLNEWOASDVGL-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;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h1-16H;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.

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

4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 793.85 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).