lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride

C94H146Cl4ILiMgO23P6 — CID 159194588

IUPAClithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride
SMILESCC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)(C)[P@]1(=O)COc2cccc(O)c21.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@](=O)(C(C)(C)C)CO2.COc1[c-]c(OC)ccc1.COc1cccc(OC)c1P(=O)(CI)C(C)(C)C.COc1cccc(OC)c1P(C)(=O)C(C)(C)C.CP(Cl)Cl.C[C-](C)C.OO.[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C22H33O5P.C13H20IO3P.C13H21O3P.C11H19ClO2.2C11H15O3P.C8H9O2.C4H9.CH3Cl2P.ClH.Li.Mg.H2O2/c1-14(2)16-11-10-15(3)12-19(16)27-21(23)26-18-9-7-8-17-20(18)28(24,13-25-17)22(4,5)6;1-13(2,3)18(15,9-14)12-10(16-4)7-6-8-11(12)17-5;1-13(2,3)17(6,14)12-10(15-4)8-7-9-11(12)16-5;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;2*1-11(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;1-9-7-4-3-5-8(6-7)10-2;2*1-4(2)3;;;;1-2/h7-9,14-16,19H,10-13H2,1-6H3;6-8H,9H2,1-5H3;7-9H,1-6H3;7-10H,4-6H2,1-3H3;2*4-6,12H,7H2,1-3H3;3-5H,1-2H3;1-3H3;1H3;1H;;;1-2H/q;;;;;;2*-1;;;+1;+2;/p-1/t15-,16+,19-,28-;;;8-,9+,10-;15-;;;;;;;;/m0..00......../s1
InChIKeyYTPUBWLVNNNZAF-NIAGUWGZSA-M
MW2129.98 g/mol
LogP20.86
Rot. Bonds14

About lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride

lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride (PubChem CID 159194588) has the molecular formula C94H146Cl4ILiMgO23P6 and a molecular weight of 2129.98 g/mol. Its IUPAC name is lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride.

Molecular Properties

Compound Namelithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride
PubChem CID159194588
Molecular FormulaC94H146Cl4ILiMgO23P6
Molecular Weight2129.98 g/mol
Exact Mass2126.65
IUPAC Namelithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride
SMILESCC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)(C)[P@]1(=O)COc2cccc(O)c21.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@](=O)(C(C)(C)C)CO2.COc1[c-]c(OC)ccc1.COc1cccc(OC)c1P(=O)(CI)C(C)(C)C.COc1cccc(OC)c1P(C)(=O)C(C)(C)C.CP(Cl)Cl.C[C-](C)C.OO.[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C22H33O5P.C13H20IO3P.C13H21O3P.C11H19ClO2.2C11H15O3P.C8H9O2.C4H9.CH3Cl2P.ClH.Li.Mg.H2O2/c1-14(2)16-11-10-15(3)12-19(16)27-21(23)26-18-9-7-8-17-20(18)28(24,13-25-17)22(4,5)6;1-13(2,3)18(15,9-14)12-10(16-4)7-6-8-11(12)17-5;1-13(2,3)17(6,14)12-10(15-4)8-7-9-11(12)16-5;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;2*1-11(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;1-9-7-4-3-5-8(6-7)10-2;2*1-4(2)3;;;;1-2/h7-9,14-16,19H,10-13H2,1-6H3;6-8H,9H2,1-5H3;7-9H,1-6H3;7-10H,4-6H2,1-3H3;2*4-6,12H,7H2,1-3H3;3-5H,1-2H3;1-3H3;1H3;1H;;;1-2H/q;;;;;;2*-1;;;+1;+2;/p-1/t15-,16+,19-,28-;;;8-,9+,10-;15-;;;;;;;;/m0..00......../s1
InChIKeyYTPUBWLVNNNZAF-NIAGUWGZSA-M
XLogP20.86
TPSA311.17 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms130
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.98
LogP ≤ 520.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride?
The IUPAC name of lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride (CID 159194588) is lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride.
What is the SMILES notation for lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride?
The canonical SMILES for lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride is CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)(C)[P@]1(=O)COc2cccc(O)c21.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@](=O)(C(C)(C)C)CO2.COc1[c-]c(OC)ccc1.COc1cccc(OC)c1P(=O)(CI)C(C)(C)C.COc1cccc(OC)c1P(C)(=O)C(C)(C)C.CP(Cl)Cl.C[C-](C)C.OO.[Cl-].[Li+].[Mg+2].
What is the InChIKey of lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride?
The InChIKey is YTPUBWLVNNNZAF-NIAGUWGZSA-M. The full InChI is InChI=1S/C22H33O5P.C13H20IO3P.C13H21O3P.C11H19ClO2.2C11H15O3P.C8H9O2.C4H9.CH3Cl2P.ClH.Li.Mg.H2O2/c1-14(2)16-11-10-15(3)12-19(16)27-21(23)26-18-9-7-8-17-20(18)28(24,13-25-17)22(4,5)6;1-13(2,3)18(15,9-14)12-10(16-4)7-6-8-11(12)17-5;1-13(2,3)17(6,14)12-10(15-4)8-7-9-11(12)16-5;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;2*1-11(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;1-9-7-4-3-5-8(6-7)10-2;2*1-4(2)3;;;;1-2/h7-9,14-16,19H,10-13H2,1-6H3;6-8H,9H2,1-5H3;7-9H,1-6H3;7-10H,4-6H2,1-3H3;2*4-6,12H,7H2,1-3H3;3-5H,1-2H3;1-3H3;1H3;1H;;;1-2H/q;;;;;;2*-1;;;+1;+2;/p-1/t15-,16+,19-,28-;;;8-,9+,10-;15-;;;;;;;;/m0..00......../s1.
What are the key properties of lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride?
lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride has a molecular weight of 2129.98 g/mol, XLogP of 20.86, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride is sourced from PubChem (CID 159194588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).