trimagnesium;tris(1,2-dimethanidylbenzene);oxolane

C48H72Mg3O6 — CID 5259572

IUPACtrimagnesium;tris(1,2-dimethanidylbenzene);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[CH2-]c1ccccc1[CH2-].[CH2-]c1ccccc1[CH2-].[CH2-]c1ccccc1[CH2-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/3C8H8.6C4H8O.3Mg/c3*1-7-5-3-4-6-8(7)2;6*1-2-4-5-3-1;;;/h3*3-6H,1-2H2;6*1-4H2;;;/q3*-2;;;;;;;3*+2
InChIKeyHRZYCCRHHKJOCF-UHFFFAOYSA-N
MW818.01 g/mol
LogP9.79
Rot. Bonds

About trimagnesium;tris(1,2-dimethanidylbenzene);oxolane

trimagnesium;tris(1,2-dimethanidylbenzene);oxolane (PubChem CID 5259572) has the molecular formula C48H72Mg3O6 and a molecular weight of 818.01 g/mol. Its IUPAC name is trimagnesium;tris(1,2-dimethanidylbenzene);oxolane.

Molecular Properties

Compound Nametrimagnesium;tris(1,2-dimethanidylbenzene);oxolane
PubChem CID5259572
Molecular FormulaC48H72Mg3O6
Molecular Weight818.01 g/mol
Exact Mass816.49
IUPAC Nametrimagnesium;tris(1,2-dimethanidylbenzene);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[CH2-]c1ccccc1[CH2-].[CH2-]c1ccccc1[CH2-].[CH2-]c1ccccc1[CH2-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/3C8H8.6C4H8O.3Mg/c3*1-7-5-3-4-6-8(7)2;6*1-2-4-5-3-1;;;/h3*3-6H,1-2H2;6*1-4H2;;;/q3*-2;;;;;;;3*+2
InChIKeyHRZYCCRHHKJOCF-UHFFFAOYSA-N
XLogP9.79
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.01
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimagnesium;tris(1,2-dimethanidylbenzene);oxolane?
The IUPAC name of trimagnesium;tris(1,2-dimethanidylbenzene);oxolane (CID 5259572) is trimagnesium;tris(1,2-dimethanidylbenzene);oxolane.
What is the SMILES notation for trimagnesium;tris(1,2-dimethanidylbenzene);oxolane?
The canonical SMILES for trimagnesium;tris(1,2-dimethanidylbenzene);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[CH2-]c1ccccc1[CH2-].[CH2-]c1ccccc1[CH2-].[CH2-]c1ccccc1[CH2-].[Mg+2].[Mg+2].[Mg+2].
What is the InChIKey of trimagnesium;tris(1,2-dimethanidylbenzene);oxolane?
The InChIKey is HRZYCCRHHKJOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H8.6C4H8O.3Mg/c3*1-7-5-3-4-6-8(7)2;6*1-2-4-5-3-1;;;/h3*3-6H,1-2H2;6*1-4H2;;;/q3*-2;;;;;;;3*+2.
What are the key properties of trimagnesium;tris(1,2-dimethanidylbenzene);oxolane?
trimagnesium;tris(1,2-dimethanidylbenzene);oxolane has a molecular weight of 818.01 g/mol, XLogP of 9.79, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimagnesium;tris(1,2-dimethanidylbenzene);oxolane is sourced from PubChem (CID 5259572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).