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

C58H77B3O13 — CID 101134367

IUPAC[2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(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)COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C58H77B3O13/c1-50(2,3)34-51(4,5)42-24-32-46(33-25-42)65-35-58(36-66-47(62)39-18-26-43(27-19-39)59-69-52(6,7)53(8,9)70-59,37-67-48(63)40-20-28-44(29-21-40)60-71-54(10,11)55(12,13)72-60)38-68-49(64)41-22-30-45(31-23-41)61-73-56(14,15)57(16,17)74-61/h18-33H,34-38H2,1-17H3
InChIKeyCTUSGRZBKXCKRJ-UHFFFAOYSA-N
MW1014.68 g/mol
LogP9.23
Rot. Bonds17

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

[2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 101134367) has the molecular formula C58H77B3O13 and a molecular weight of 1014.68 g/mol. Its IUPAC name is [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name[2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID101134367
Molecular FormulaC58H77B3O13
Molecular Weight1014.68 g/mol
Exact Mass1014.56
IUPAC Name[2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(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)COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C58H77B3O13/c1-50(2,3)34-51(4,5)42-24-32-46(33-25-42)65-35-58(36-66-47(62)39-18-26-43(27-19-39)59-69-52(6,7)53(8,9)70-59,37-67-48(63)40-20-28-44(29-21-40)60-71-54(10,11)55(12,13)72-60)38-68-49(64)41-22-30-45(31-23-41)61-73-56(14,15)57(16,17)74-61/h18-33H,34-38H2,1-17H3
InChIKeyCTUSGRZBKXCKRJ-UHFFFAOYSA-N
XLogP9.23
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.68
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 101134367) is [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]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)COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is CTUSGRZBKXCKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77B3O13/c1-50(2,3)34-51(4,5)42-24-32-46(33-25-42)65-35-58(36-66-47(62)39-18-26-43(27-19-39)59-69-52(6,7)53(8,9)70-59,37-67-48(63)40-20-28-44(29-21-40)60-71-54(10,11)55(12,13)72-60)38-68-49(64)41-22-30-45(31-23-41)61-73-56(14,15)57(16,17)74-61/h18-33H,34-38H2,1-17H3.
What are the key properties of [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
[2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1014.68 g/mol, XLogP of 9.23, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]oxymethyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 101134367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).