erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)

C40H26ErF9N2O6 — CID 139200635

About erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)

erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) (PubChem CID 139200635) has the molecular formula C40H26ErF9N2O6 and a molecular weight of 968.90 g/mol. Its IUPAC name is erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate).

Molecular Properties

• Compound Name: erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
• PubChem CID: 139200635
• Molecular Formula: C40H26ErF9N2O6
• Molecular Weight: 968.90 g/mol
• Exact Mass: 967.10
• IUPAC Name: erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
• SMILES: O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Er+3].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/3C10H7F3O2.C10H8N2.Er/c3*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-6,15H;1-8H;/q;;;;+3/p-3/b3*9-6-
• InChIKey: LGFYWOBGSBETSV-SBUQYLMDSA-K
• XLogP: 7.17
• TPSA: 146.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.90
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

The IUPAC name of erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) (CID 139200635) is erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate).

What is the SMILES notation for erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

The canonical SMILES for erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) is O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Er+3].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

The InChIKey is LGFYWOBGSBETSV-SBUQYLMDSA-K. The full InChI is InChI=1S/3C10H7F3O2.C10H8N2.Er/c3*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-6,15H;1-8H;/q;;;;+3/p-3/b3*9-6-;;.

What are the key properties of erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) has a molecular weight of 968.90 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) is sourced from PubChem (CID 139200635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).