benzeneselenolate;erbium(3+);oxolane

C30H39ErO3Se3 — CID 139134737

IUPACbenzeneselenolate;erbium(3+);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.[Er+3].[Se-]c1ccccc1.[Se-]c1ccccc1.[Se-]c1ccccc1
InChIInChI=1S/3C6H6Se.3C4H8O.Er/c3*7-6-4-2-1-3-5-6;3*1-2-4-5-3-1;/h3*1-5,7H;3*1-4H2;/q;;;;;;+3/p-3
InChIKeyQKAKNNFLIMFBNR-UHFFFAOYSA-K
MW851.78 g/mol
LogP3.83
Rot. Bonds

About benzeneselenolate;erbium(3+);oxolane

benzeneselenolate;erbium(3+);oxolane (PubChem CID 139134737) has the molecular formula C30H39ErO3Se3 and a molecular weight of 851.78 g/mol. Its IUPAC name is benzeneselenolate;erbium(3+);oxolane.

Molecular Properties

Compound Namebenzeneselenolate;erbium(3+);oxolane
PubChem CID139134737
Molecular FormulaC30H39ErO3Se3
Molecular Weight851.78 g/mol
Exact Mass852.97
IUPAC Namebenzeneselenolate;erbium(3+);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.[Er+3].[Se-]c1ccccc1.[Se-]c1ccccc1.[Se-]c1ccccc1
InChIInChI=1S/3C6H6Se.3C4H8O.Er/c3*7-6-4-2-1-3-5-6;3*1-2-4-5-3-1;/h3*1-5,7H;3*1-4H2;/q;;;;;;+3/p-3
InChIKeyQKAKNNFLIMFBNR-UHFFFAOYSA-K
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12000488
anisole;oxolane
CID 21469894
trimagnesium;tris(1,2-dimethanidylbenzene);oxolane
CID 5259572
lithium;alumane;formaldehyde;hydride;oxolane;pentakis(triphenylphosphane)
CID 157492286
lithium;chromium(3+);bis(diphenylphosphanylmethyl(diphenyl)phosphane);oxolane;dichloride
CID 139107768
benzoic acid;oxane
CID 158907979
oxolane;phenylmethanol;zinc
CID 174654594
oxane;styrene
CID 69477465
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CID 139036812

Frequently Asked Questions

What is the IUPAC name of benzeneselenolate;erbium(3+);oxolane?
The IUPAC name of benzeneselenolate;erbium(3+);oxolane (CID 139134737) is benzeneselenolate;erbium(3+);oxolane.
What is the SMILES notation for benzeneselenolate;erbium(3+);oxolane?
The canonical SMILES for benzeneselenolate;erbium(3+);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.[Er+3].[Se-]c1ccccc1.[Se-]c1ccccc1.[Se-]c1ccccc1.
What is the InChIKey of benzeneselenolate;erbium(3+);oxolane?
The InChIKey is QKAKNNFLIMFBNR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H6Se.3C4H8O.Er/c3*7-6-4-2-1-3-5-6;3*1-2-4-5-3-1;/h3*1-5,7H;3*1-4H2;/q;;;;;;+3/p-3.
What are the key properties of benzeneselenolate;erbium(3+);oxolane?
benzeneselenolate;erbium(3+);oxolane has a molecular weight of 851.78 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzeneselenolate;erbium(3+);oxolane is sourced from PubChem (CID 139134737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).