tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)

C72H57EuF9N21O9S3 — CID 139143395

About tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)

tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate) (PubChem CID 139143395) has the molecular formula C72H57EuF9N21O9S3 and a molecular weight of 1779.53 g/mol. Its IUPAC name is tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)
• PubChem CID: 139143395
• Molecular Formula: C72H57EuF9N21O9S3
• Molecular Weight: 1779.53 g/mol
• Exact Mass: 1779.29
• IUPAC Name: tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)
• SMILES: Cc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C)cc5)nn4)n3)nn2)cc1.Cc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C)cc5)nn4)n3)nn2)cc1.Cc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C)cc5)nn4)n3)nn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Eu+3]
• InChI: InChI=1S/3C23H19N7.3CHF3O3S.Eu/c3*1-16-6-10-18(11-7-16)29-14-22(25-27-29)20-4-3-5-21(24-20)23-15-30(28-26-23)19-12-8-17(2)9-13-19;3*2-1(3,4)8(5,6)7;/h3*3-15H,1-2H3;3*(H,5,6,7);/q;;;;;;+3/p-3
• InChIKey: QWAIOBLARPCQFY-UHFFFAOYSA-K
• XLogP: 12.74
• TPSA: 394.53 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.53
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)?

The IUPAC name of tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate) (CID 139143395) is tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate).

What is the SMILES notation for tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)?

The canonical SMILES for tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate) is Cc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C)cc5)nn4)n3)nn2)cc1.Cc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C)cc5)nn4)n3)nn2)cc1.Cc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C)cc5)nn4)n3)nn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Eu+3].

What is the InChIKey of tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)?

The InChIKey is QWAIOBLARPCQFY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C23H19N7.3CHF3O3S.Eu/c3*1-16-6-10-18(11-7-16)29-14-22(25-27-29)20-4-3-5-21(24-20)23-15-30(28-26-23)19-12-8-17(2)9-13-19;3*2-1(3,4)8(5,6)7;/h3*3-15H,1-2H3;3*(H,5,6,7);/q;;;;;;+3/p-3.

What are the key properties of tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)?

tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate) has a molecular weight of 1779.53 g/mol, XLogP of 12.74, 12 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139143395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).