[4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane

C28H43BO3Si — CID 11476848

About [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane

[4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane (PubChem CID 11476848) has the molecular formula C28H43BO3Si and a molecular weight of 466.55 g/mol. Its IUPAC name is [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane
• PubChem CID: 11476848
• Molecular Formula: C28H43BO3Si
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.31
• IUPAC Name: [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane
• SMILES: CCCCCCOCc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc([Si](C)(C)C)cc2)c1
• InChI: InChI=1S/C28H43BO3Si/c1-9-10-11-12-17-30-21-22-18-24(23-13-15-26(16-14-23)33(6,7)8)20-25(19-22)29-31-27(2,3)28(4,5)32-29/h13-16,18-20H,9-12,17,21H2,1-8H3
• InChIKey: WMGDTWQSYRNRMX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane?

The IUPAC name of [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane (CID 11476848) is [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane is CCCCCCOCc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc([Si](C)(C)C)cc2)c1.

What is the InChIKey of [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane?

The InChIKey is WMGDTWQSYRNRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43BO3Si/c1-9-10-11-12-17-30-21-22-18-24(23-13-15-26(16-14-23)33(6,7)8)20-25(19-22)29-31-27(2,3)28(4,5)32-29/h13-16,18-20H,9-12,17,21H2,1-8H3.

What are the key properties of [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane?

[4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane has a molecular weight of 466.55 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 11476848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).