bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)

C48H32F6N8O6RuS2 — CID 53494986

About bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)

bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate) (PubChem CID 53494986) has the molecular formula C48H32F6N8O6RuS2 and a molecular weight of 1096.03 g/mol. Its IUPAC name is bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 53494986
• Molecular Formula: C48H32F6N8O6RuS2
• Molecular Weight: 1096.03 g/mol
• Exact Mass: 1096.08
• IUPAC Name: bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)[nH]c1cnccc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/2C12H8N2.2C11H8N2.2CHF3O3S.Ru/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*2-1(3,4)8(5,6)7;/h2*1-8H;2*1-7,13H;2*(H,5,6,7);/q;;;;;;+2/p-2
• InChIKey: SBYRAUNWRQSYOP-UHFFFAOYSA-L
• XLogP: 11.10
• TPSA: 223.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.03
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate) (CID 53494986) is bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)?

The canonical SMILES for bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)[nH]c1cnccc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)?

The InChIKey is SBYRAUNWRQSYOP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C11H8N2.2CHF3O3S.Ru/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*2-1(3,4)8(5,6)7;/h2*1-8H;2*1-7,13H;2*(H,5,6,7);/q;;;;;;+2/p-2.

What are the key properties of bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)?

bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 1096.03 g/mol, XLogP of 11.10, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53494986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).