2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C40H28N6O4RuS2 — CID 58174941

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58174941) has the molecular formula C40H28N6O4RuS2 and a molecular weight of 821.91 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• PubChem CID: 58174941
• Molecular Formula: C40H28N6O4RuS2
• Molecular Weight: 821.91 g/mol
• Exact Mass: 822.07
• IUPAC Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• SMILES: C(=C/c1ccnc(-c2cc(/C=C/c3ccccc3)ccn2)c1)\c1ccccc1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H20N2.C12H8N2O4.2CNS.Ru/c1-3-7-21(8-4-1)11-13-23-15-17-27-25(19-23)26-20-24(16-18-28-26)14-12-22-9-5-2-6-10-22;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h1-20H;1-7H,(H,16,17);;;/q;;2*-1;+2/b13-11+,14-12+
• InChIKey: BQEPCRBDIYVRIB-BPSJQPAOSA-N
• XLogP: 9.18
• TPSA: 159.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.91
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58174941) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is C(=C/c1ccnc(-c2cc(/C=C/c3ccccc3)ccn2)c1)\c1ccccc1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The InChIKey is BQEPCRBDIYVRIB-BPSJQPAOSA-N. The full InChI is InChI=1S/C26H20N2.C12H8N2O4.2CNS.Ru/c1-3-7-21(8-4-1)11-13-23-15-17-27-25(19-23)26-20-24(16-18-28-26)14-12-22-9-5-2-6-10-22;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h1-20H;1-7H,(H,16,17);;;/q;;2*-1;+2/b13-11+,14-12+;;;;.

What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 821.91 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58174941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).