[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C59H82B2O10 — CID 101134366

About [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 101134366) has the molecular formula C59H82B2O10 and a molecular weight of 972.92 g/mol. Its IUPAC name is [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 101134366
• Molecular Formula: C59H82B2O10
• Molecular Weight: 972.92 g/mol
• Exact Mass: 972.61
• IUPAC Name: [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C59H82B2O10/c1-51(2,3)35-53(7,8)43-23-31-47(32-24-43)64-37-59(38-65-48-33-25-44(26-34-48)54(9,10)36-52(4,5)6,39-66-49(62)41-19-27-45(28-20-41)60-68-55(11,12)56(13,14)69-60)40-67-50(63)42-21-29-46(30-22-42)61-70-57(15,16)58(17,18)71-61/h19-34H,35-40H2,1-18H3
• InChIKey: WIOIFWOSFYEAAY-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.92
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 101134366) is [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC(C)(C)CC(C)(C)c1ccc(OCC(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.

What is the InChIKey of [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is WIOIFWOSFYEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82B2O10/c1-51(2,3)35-53(7,8)43-23-31-47(32-24-43)64-37-59(38-65-48-33-25-44(26-34-48)54(9,10)36-52(4,5)6,39-66-49(62)41-19-27-45(28-20-41)60-68-55(11,12)56(13,14)69-60)40-67-50(63)42-21-29-46(30-22-42)61-70-57(15,16)58(17,18)71-61/h19-34H,35-40H2,1-18H3.

What are the key properties of [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 972.92 g/mol, XLogP of 11.87, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 101134366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).