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

C34H24N10O4RuS2 — CID 58089468

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

4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089468) has the molecular formula C34H24N10O4RuS2 and a molecular weight of 801.84 g/mol. Its IUPAC name is 4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58089468
• Molecular Formula: C34H24N10O4RuS2
• Molecular Weight: 801.84 g/mol
• Exact Mass: 802.05
• IUPAC Name: 4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: Cn1cnc(-c2ccnc3c2ccc2c(-c4cn(C)cn4)ccnc23)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C20H16N6.C12H8N2O4.CHNS.CNS.Ru/c1-25-9-17(23-11-25)13-5-7-21-19-15(13)3-4-16-14(6-8-22-20(16)19)18-10-26(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;/h3-12H,1-2H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: WNAIXHZCECFKOV-UHFFFAOYSA-M
• XLogP: 5.79
• TPSA: 207.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.84
LogP ≤ 5	5.79
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(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089468) is 4,7-bis(1-methylimidazol-4-yl)-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(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is Cn1cnc(-c2ccnc3c2ccc2c(-c4cn(C)cn4)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(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is WNAIXHZCECFKOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N6.C12H8N2O4.CHNS.CNS.Ru/c1-25-9-17(23-11-25)13-5-7-21-19-15(13)3-4-16-14(6-8-22-20(16)19)18-10-26(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;/h3-12H,1-2H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.

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

4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 801.84 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(1-methylimidazol-4-yl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).