erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine

C28H35ErN2O6 — CID 139163733

IUPACerbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine
SMILESCCC(=O)/C=C(/C)[O-].CCC(=O)/C=C(/C)[O-].CCC(=O)/C=C(/C)[O-].[Er+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.3C6H10O2.Er/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-3-6(8)4-5(2)7;/h1-8H;3*4,7H,3H2,1-2H3;/q;;;;+3/p-3/b;3*5-4-;
InChIKeyXGDUUTXVUFHQRF-MCTJRNESSA-K
MW662.86 g/mol
LogP2.83
Rot. Bonds7

About erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine

erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine (PubChem CID 139163733) has the molecular formula C28H35ErN2O6 and a molecular weight of 662.86 g/mol. Its IUPAC name is erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Nameerbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine
PubChem CID139163733
Molecular FormulaC28H35ErN2O6
Molecular Weight662.86 g/mol
Exact Mass661.18
IUPAC Nameerbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine
SMILESCCC(=O)/C=C(/C)[O-].CCC(=O)/C=C(/C)[O-].CCC(=O)/C=C(/C)[O-].[Er+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.3C6H10O2.Er/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-3-6(8)4-5(2)7;/h1-8H;3*4,7H,3H2,1-2H3;/q;;;;+3/p-3/b;3*5-4-;
InChIKeyXGDUUTXVUFHQRF-MCTJRNESSA-K
XLogP2.83
TPSA146.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.86
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine?
The IUPAC name of erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine (CID 139163733) is erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine.
What is the SMILES notation for erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine?
The canonical SMILES for erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine is CCC(=O)/C=C(/C)[O-].CCC(=O)/C=C(/C)[O-].CCC(=O)/C=C(/C)[O-].[Er+3].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine?
The InChIKey is XGDUUTXVUFHQRF-MCTJRNESSA-K. The full InChI is InChI=1S/C10H8N2.3C6H10O2.Er/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-3-6(8)4-5(2)7;/h1-8H;3*4,7H,3H2,1-2H3;/q;;;;+3/p-3/b;3*5-4-;.
What are the key properties of erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine?
erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine has a molecular weight of 662.86 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for erbium(3+);tris((Z)-4-oxohex-2-en-2-olate);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139163733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).