decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)

C39H54N4O3RuS+2 — CID 159810418

About decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)

decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+) (PubChem CID 159810418) has the molecular formula C39H54N4O3RuS+2 and a molecular weight of 760.02 g/mol. Its IUPAC name is decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+).

Molecular Properties

• Compound Name: decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)
• PubChem CID: 159810418
• Molecular Formula: C39H54N4O3RuS+2
• Molecular Weight: 760.02 g/mol
• Exact Mass: 760.29
• IUPAC Name: decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)
• SMILES: CC(=O)Cc1ccnc(-c2cc(C)ccn2)c1.CCC.CCCCCCCCCCS.[CH-]=O.[CH-]=O.[Ru+4].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C14H14N2O.C10H8N2.C10H22S.C3H8.2CHO.Ru/c1-10-3-5-15-13(7-10)14-9-12(4-6-16-14)8-11(2)17;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-3-4-5-6-7-8-9-10-11;1-3-2;2*1-2;/h3-7,9H,8H2,1-2H3;1-8H;11H,2-10H2,1H3;3H2,1-2H3;2*1H;/q;;;;2*-1;+4
• InChIKey: VMUMSEPYHJPQRR-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 102.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.02
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)?

The IUPAC name of decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+) (CID 159810418) is decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+).

What is the SMILES notation for decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)?

The canonical SMILES for decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+) is CC(=O)Cc1ccnc(-c2cc(C)ccn2)c1.CCC.CCCCCCCCCCS.[CH-]=O.[CH-]=O.[Ru+4].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)?

The InChIKey is VMUMSEPYHJPQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.C10H8N2.C10H22S.C3H8.2CHO.Ru/c1-10-3-5-15-13(7-10)14-9-12(4-6-16-14)8-11(2)17;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-3-4-5-6-7-8-9-10-11;1-3-2;2*1-2;/h3-7,9H,8H2,1-2H3;1-8H;11H,2-10H2,1H3;3H2,1-2H3;2*1H;/q;;;;2*-1;+4.

What are the key properties of decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)?

decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+) has a molecular weight of 760.02 g/mol, XLogP of 9.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+) is sourced from PubChem (CID 159810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).