bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol

C42H48N6O2RuS2+2 — CID 140648334

About bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol

bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol (PubChem CID 140648334) has the molecular formula C42H48N6O2RuS2+2 and a molecular weight of 834.09 g/mol. Its IUPAC name is bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol.

Molecular Properties

• Compound Name: bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol
• PubChem CID: 140648334
• Molecular Formula: C42H48N6O2RuS2+2
• Molecular Weight: 834.09 g/mol
• Exact Mass: 834.23
• IUPAC Name: bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol
• SMILES: SCCCCCCOc1ccnc(-c2cc(OCCCCCCS)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C22H32N2O2S2.2C10H8N2.Ru/c27-15-7-3-1-5-13-25-19-9-11-23-21(17-19)22-18-20(10-12-24-22)26-14-6-2-4-8-16-28;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h9-12,17-18,27-28H,1-8,13-16H2;2*1-8H;/q;;;+2
• InChIKey: CESNZBDTVKCHTC-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 95.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.09
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol?

The IUPAC name of bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol (CID 140648334) is bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol.

What is the SMILES notation for bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol?

The canonical SMILES for bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol is SCCCCCCOc1ccnc(-c2cc(OCCCCCCS)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol?

The InChIKey is CESNZBDTVKCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S2.2C10H8N2.Ru/c27-15-7-3-1-5-13-25-19-9-11-23-21(17-19)22-18-20(10-12-24-22)26-14-6-2-4-8-16-28;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h9-12,17-18,27-28H,1-8,13-16H2;2*1-8H;/q;;;+2.

What are the key properties of bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol?

bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol has a molecular weight of 834.09 g/mol, XLogP of 10.17, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-pyridin-2-ylpyridine);ruthenium(2+);6-[[2-[4-(6-sulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexane-1-thiol is sourced from PubChem (CID 140648334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).