S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium

C46H52N6O4RuS2 — CID 140648341

About S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium

S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 140648341) has the molecular formula C46H52N6O4RuS2 and a molecular weight of 918.16 g/mol. Its IUPAC name is S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

• Compound Name: S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium
• PubChem CID: 140648341
• Molecular Formula: C46H52N6O4RuS2
• Molecular Weight: 918.16 g/mol
• Exact Mass: 918.25
• IUPAC Name: S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium
• SMILES: CC(=O)SCCCCCCOc1ccnc(-c2cc(OCCCCCCSC(C)=O)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C26H36N2O4S2.2C10H8N2.Ru/c1-21(29)33-17-9-5-3-7-15-31-23-11-13-27-25(19-23)26-20-24(12-14-28-26)32-16-8-4-6-10-18-34-22(2)30;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h11-14,19-20H,3-10,15-18H2,1-2H3;2*1-8H
• InChIKey: KQQBNLUPZSUXCY-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 129.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.16
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium?

The IUPAC name of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium (CID 140648341) is S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium.

What is the SMILES notation for S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium?

The canonical SMILES for S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium is CC(=O)SCCCCCCOc1ccnc(-c2cc(OCCCCCCSC(C)=O)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium?

The InChIKey is KQQBNLUPZSUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S2.2C10H8N2.Ru/c1-21(29)33-17-9-5-3-7-15-31-23-11-13-27-25(19-23)26-20-24(12-14-28-26)32-16-8-4-6-10-18-34-22(2)30;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h11-14,19-20H,3-10,15-18H2,1-2H3;2*1-8H;.

What are the key properties of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium?

S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 918.16 g/mol, XLogP of 10.87, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 140648341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).