magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)

C60H88MgO8P2 — CID 22272209

IUPACmagnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.[Mg+2]
InChIInChI=1S/2C30H45O4P.Mg/c2*1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)33-35(31,32)34-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13;/h2*14-18H,1-13H3,(H,31,32);/q;;+2/p-2
InChIKeyFLFVLZVXIXISHV-UHFFFAOYSA-L
MW1023.61 g/mol
LogP16.16
Rot. Bonds

About magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)

magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide) (PubChem CID 22272209) has the molecular formula C60H88MgO8P2 and a molecular weight of 1023.61 g/mol. Its IUPAC name is magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide).

Molecular Properties

Compound Namemagnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
PubChem CID22272209
Molecular FormulaC60H88MgO8P2
Molecular Weight1023.61 g/mol
Exact Mass1022.58
IUPAC Namemagnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.[Mg+2]
InChIInChI=1S/2C30H45O4P.Mg/c2*1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)33-35(31,32)34-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13;/h2*14-18H,1-13H3,(H,31,32);/q;;+2/p-2
InChIKeyFLFVLZVXIXISHV-UHFFFAOYSA-L
XLogP16.16
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.61
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

silver 2,4,8,10-tetratert-butyl-6-oxidobenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 71573958
sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 23709252
lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 69257425
aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)
CID 157373239
calcium;magnesium;strontium;hydride;tris(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 158719232
2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol
CID 139780892
CID 162068082
CID 162068082
sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139878544
lithium 2,4,8-tritert-butyl-6-oxidobenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 23716759
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724523
5,7-ditert-butyl-2,3-dihydro-1-benzofuran-3-amine
CID 43512484

Frequently Asked Questions

What is the IUPAC name of magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)?
The IUPAC name of magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide) (CID 22272209) is magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide).
What is the SMILES notation for magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)?
The canonical SMILES for magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide) is CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.[Mg+2].
What is the InChIKey of magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)?
The InChIKey is FLFVLZVXIXISHV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H45O4P.Mg/c2*1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)33-35(31,32)34-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13;/h2*14-18H,1-13H3,(H,31,32);/q;;+2/p-2.
What are the key properties of magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)?
magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide) has a molecular weight of 1023.61 g/mol, XLogP of 16.16, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide) is sourced from PubChem (CID 22272209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).