Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)

C₃₃H₂₂CeF₉N₆O₉S₃ — CID 139153054

About Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)

Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) (PubChem CID 139153054) has the molecular formula C₃₃H₂₂CeF₉N₆O₉S₃ and a molecular weight of 1053.87 g/mol. Its IUPAC name is cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
• PubChem CID: 139153054
• Molecular Formula: C₃₃H₂₂CeF₉N₆O₉S₃
• Molecular Weight: 1053.87 g/mol
• Exact Mass: 1052.95
• IUPAC Name: cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C15H11N3.3CHF3O3S.Ce/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;/h2*1-11H;3*(H,5,6,7);/q;;;;;+3/p-3
• InChIKey: XODDBKNKBSFURW-UHFFFAOYSA-K
• XLogP: 6.57
• TPSA: 248.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.87
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?

The IUPAC name of Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) (CID 139153054) is cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate).

What is the SMILES notation for Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?

The canonical SMILES for Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?

The InChIKey is XODDBKNKBSFURW-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H11N3.3CHF3O3S.Ce/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;/h2*1-11H;3*(H,5,6,7);/q;;;;;+3/p-3.

What are the key properties of Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)?

Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) has a molecular weight of 1053.87 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139153054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139153054 — identifiers, structure, computed properties (public domain)

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