bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)

C58H48F6N8O6RuS2 — CID 139156838

About bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)

bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate) (PubChem CID 139156838) has the molecular formula C58H48F6N8O6RuS2 and a molecular weight of 1232.26 g/mol. Its IUPAC name is bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)
• PubChem CID: 139156838
• Molecular Formula: C58H48F6N8O6RuS2
• Molecular Weight: 1232.26 g/mol
• Exact Mass: 1232.21
• IUPAC Name: bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)
• SMILES: Cc1ccccc1.Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)[nH]c1cnccc12
• InChI: InChI=1S/2C11H8N2.2C10H8N2.2C7H8.2CHF3O3S.Ru/c2*1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7-5-3-2-4-6-7;2*2-1(3,4)8(5,6)7;/h2*1-7,13H;2*1-8H;2*2-6H,1H3;2*(H,5,6,7);/q;;;;;;;;+2/p-2
• InChIKey: XGHBCJXZDPMADP-UHFFFAOYSA-L
• XLogP: 13.81
• TPSA: 223.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.26
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)?

The IUPAC name of bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate) (CID 139156838) is bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)?

The canonical SMILES for bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate) is Cc1ccccc1.Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)[nH]c1cnccc12.

What is the InChIKey of bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)?

The InChIKey is XGHBCJXZDPMADP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8N2.2C10H8N2.2C7H8.2CHF3O3S.Ru/c2*1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7-5-3-2-4-6-7;2*2-1(3,4)8(5,6)7;/h2*1-7,13H;2*1-8H;2*2-6H,1H3;2*(H,5,6,7);/q;;;;;;;;+2/p-2.

What are the key properties of bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)?

bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate) has a molecular weight of 1232.26 g/mol, XLogP of 13.81, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).