4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

C42H32N6O8RuS2 — CID 58089470

About 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089470) has the molecular formula C42H32N6O8RuS2 and a molecular weight of 913.96 g/mol. Its IUPAC name is 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58089470
• Molecular Formula: C42H32N6O8RuS2
• Molecular Weight: 913.96 g/mol
• Exact Mass: 914.08
• IUPAC Name: 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: COc1ccc(OC)c(-c2ccnc3c2ccc2c(-c4cc(OC)ccc4OC)ccnc23)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H24N2O4.C12H8N2O4.CHNS.CNS.Ru/c1-31-17-5-9-25(33-3)23(15-17)19-11-13-29-27-21(19)7-8-22-20(12-14-30-28(22)27)24-16-18(32-2)6-10-26(24)34-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h5-16H,1-4H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: JGFYEQZWBRESAW-UHFFFAOYSA-M
• XLogP: 8.36
• TPSA: 209.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.96
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089470) is 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is COc1ccc(OC)c(-c2ccnc3c2ccc2c(-c4cc(OC)ccc4OC)ccnc23)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is JGFYEQZWBRESAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24N2O4.C12H8N2O4.CHNS.CNS.Ru/c1-31-17-5-9-25(33-3)23(15-17)19-11-13-29-27-21(19)7-8-22-20(12-14-30-28(22)27)24-16-18(32-2)6-10-26(24)34-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h5-16H,1-4H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.

What are the key properties of 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 913.96 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).