dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)

C45H32DyF9N2O9 — CID 139205035

About dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)

dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate) (PubChem CID 139205035) has the molecular formula C45H32DyF9N2O9 and a molecular weight of 1078.24 g/mol. Its IUPAC name is dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate).

Molecular Properties

• Compound Name: dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)
• PubChem CID: 139205035
• Molecular Formula: C45H32DyF9N2O9
• Molecular Weight: 1078.24 g/mol
• Exact Mass: 1079.13
• IUPAC Name: dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)
• SMILES: COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.[Dy+3].c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C12H8N2.3C11H9F3O3.Dy/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14;/h1-8H;3*2-6,16H,1H3;/q;;;;+3/p-3/b;3*10-6-
• InChIKey: QAJAAGPWXCFGJB-YRDMVGBYSA-K
• XLogP: 7.84
• TPSA: 173.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.24
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)?

The IUPAC name of dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate) (CID 139205035) is dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate).

What is the SMILES notation for dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)?

The canonical SMILES for dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate) is COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.[Dy+3].c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)?

The InChIKey is QAJAAGPWXCFGJB-YRDMVGBYSA-K. The full InChI is InChI=1S/C12H8N2.3C11H9F3O3.Dy/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14;/h1-8H;3*2-6,16H,1H3;/q;;;;+3/p-3/b;3*10-6-;.

What are the key properties of dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)?

dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate) has a molecular weight of 1078.24 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate) is sourced from PubChem (CID 139205035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).