2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C44H44N6O6RuS2 — CID 58184834

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58184834) has the molecular formula C44H44N6O6RuS2 and a molecular weight of 918.08 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• PubChem CID: 58184834
• Molecular Formula: C44H44N6O6RuS2
• Molecular Weight: 918.08 g/mol
• Exact Mass: 918.18
• IUPAC Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• SMILES: CCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)o4)ccn3)c2)o1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H36N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
• InChIKey: VLCCAKMLWWVDOG-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 186.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.08
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58184834) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)o4)ccn3)c2)o1.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-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The InChIKey is VLCCAKMLWWVDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2.

What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 918.08 g/mol, XLogP of 11.60, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58184834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).