dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane

C65H112Mg2O6 — CID 162275777

IUPACdimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[CH2-]CCC.[CH2-]CCC.[Mg+2].[Mg+2]
InChIInChI=1S/3C15H24O.3C4H8O.2C4H9.2Mg/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;3*1-2-4-5-3-1;2*1-3-4-2;;/h3*8-9,16H,1-7H3;3*1-4H2;2*1,3-4H2,2H3;;/q;;;;;;2*-1;2*+2/p-2
InChIKeyZUIRTVALARAESP-UHFFFAOYSA-L
MW1038.21 g/mol
LogP16.49
Rot. Bonds2

About dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane

dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane (PubChem CID 162275777) has the molecular formula C65H112Mg2O6 and a molecular weight of 1038.21 g/mol. Its IUPAC name is dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane.

Molecular Properties

Compound Namedimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane
PubChem CID162275777
Molecular FormulaC65H112Mg2O6
Molecular Weight1038.21 g/mol
Exact Mass1036.82
IUPAC Namedimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[CH2-]CCC.[CH2-]CCC.[Mg+2].[Mg+2]
InChIInChI=1S/3C15H24O.3C4H8O.2C4H9.2Mg/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;3*1-2-4-5-3-1;2*1-3-4-2;;/h3*8-9,16H,1-7H3;3*1-4H2;2*1,3-4H2,2H3;;/q;;;;;;2*-1;2*+2/p-2
InChIKeyZUIRTVALARAESP-UHFFFAOYSA-L
XLogP16.49
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.21
LogP ≤ 516.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane with MolForge

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Related Compounds

calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
calcium;bis(2,6-ditert-butylphenolate);oxolane
CID 139089230
trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane
CID 139166339
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588
2-tert-butyl-4-methyl-6-[(2R)-pentan-2-yl]phenol
CID 90297655

Frequently Asked Questions

What is the IUPAC name of dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane?
The IUPAC name of dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane (CID 162275777) is dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane.
What is the SMILES notation for dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane?
The canonical SMILES for dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[CH2-]CCC.[CH2-]CCC.[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane?
The InChIKey is ZUIRTVALARAESP-UHFFFAOYSA-L. The full InChI is InChI=1S/3C15H24O.3C4H8O.2C4H9.2Mg/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;3*1-2-4-5-3-1;2*1-3-4-2;;/h3*8-9,16H,1-7H3;3*1-4H2;2*1,3-4H2,2H3;;/q;;;;;;2*-1;2*+2/p-2.
What are the key properties of dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane?
dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane has a molecular weight of 1038.21 g/mol, XLogP of 16.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane is sourced from PubChem (CID 162275777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).