4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

C44H28N6O8RuS2 — CID 58089464

About 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089464) has the molecular formula C44H28N6O8RuS2 and a molecular weight of 933.95 g/mol. Its IUPAC name is 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58089464
• Molecular Formula: C44H28N6O8RuS2
• Molecular Weight: 933.95 g/mol
• Exact Mass: 934.05
• IUPAC Name: 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: N#C[S-].O=C(O)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)cc4)ccnc23)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H20N2O4.C12H8N2O4.CHNS.CNS.Ru/c33-29(34)23-9-3-19(4-10-23)1-7-21-15-17-31-27-25(21)13-14-26-22(16-18-32-28(26)27)8-2-20-5-11-24(12-6-20)30(35)36;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-18H,(H,33,34)(H,35,36);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1/b7-1+,8-2+
• InChIKey: BQWSRUIUQUTQKV-DTDYDNFCSA-M
• XLogP: 8.73
• TPSA: 246.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.95
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
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 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089464) is 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=C(O)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)cc4)ccnc23)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is BQWSRUIUQUTQKV-DTDYDNFCSA-M. The full InChI is InChI=1S/C30H20N2O4.C12H8N2O4.CHNS.CNS.Ru/c33-29(34)23-9-3-19(4-10-23)1-7-21-15-17-31-27-25(21)13-14-26-22(16-18-32-28(26)27)8-2-20-5-11-24(12-6-20)30(35)36;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-18H,(H,33,34)(H,35,36);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1/b7-1+,8-2+;;;;.

What are the key properties of 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 933.95 g/mol, XLogP of 8.73, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).