Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)

C₇₈H₇₀Ho₂N₄O₁₈ — CID 139082119

About Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)

Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate) (PubChem CID 139082119) has the molecular formula C₇₈H₇₀Ho₂N₄O₁₈ and a molecular weight of 1681.29 g/mol. Its IUPAC name is bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate).

Molecular Properties

• Compound Name: Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)
• PubChem CID: 139082119
• Molecular Formula: C₇₈H₇₀Ho₂N₄O₁₈
• Molecular Weight: 1681.29 g/mol
• Exact Mass: 1680.33
• IUPAC Name: bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)
• SMILES: C[C@@H](Oc1ccccc1)C(=O)[O-].C[C@@H](Oc1ccccc1)C(=O)[O-].C[C@@H](Oc1ccccc1)C(=O)[O-].C[C@H](Oc1ccccc1)C(=O)[O-].C[C@H](Oc1ccccc1)C(=O)[O-].C[C@H](Oc1ccccc1)C(=O)[O-].[Ho+3].[Ho+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/2C12H8N2.6C9H10O3.2Ho/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-7(9(10)11)12-8-5-3-2-4-6-8;;/h2*1-8H;6*2-7H,1H3,(H,10,11);;/q;;;;;;;;2*+3/p-6/t;;6*7-;;/m..111000../s1
• InChIKey: ZYEIKINNPXGJRH-SGBWNAILSA-H
• XLogP: 6.79
• TPSA: 347.72 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.29
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)?

The IUPAC name of Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate) (CID 139082119) is bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate).

What is the SMILES notation for Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)?

The canonical SMILES for Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate) is C[C@@H](Oc1ccccc1)C(=O)[O-].C[C@@H](Oc1ccccc1)C(=O)[O-].C[C@@H](Oc1ccccc1)C(=O)[O-].C[C@H](Oc1ccccc1)C(=O)[O-].C[C@H](Oc1ccccc1)C(=O)[O-].C[C@H](Oc1ccccc1)C(=O)[O-].[Ho+3].[Ho+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)?

The InChIKey is ZYEIKINNPXGJRH-SGBWNAILSA-H. The full InChI is InChI=1S/2C12H8N2.6C9H10O3.2Ho/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-7(9(10)11)12-8-5-3-2-4-6-8;;/h2*1-8H;6*2-7H,1H3,(H,10,11);;/q;;;;;;;;2*+3/p-6/t;;6*7-;;/m..111000../s1.

What are the key properties of Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate)?

Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate) has a molecular weight of 1681.29 g/mol, XLogP of 6.79, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(holmium(3+));bis(1,10-phenanthroline);tris((2S)-2-phenoxypropanoate);tris((2R)-2-phenoxypropanoate) is sourced from PubChem (CID 139082119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139082119 — identifiers, structure, computed properties (public domain)

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