3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane

C₂₁H₄₄B₂O₅Si — CID 154719528

About 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane

3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane (PubChem CID 154719528) has the molecular formula C₂₁H₄₄B₂O₅Si and a molecular weight of 426.29 g/mol. Its IUPAC name is 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane
• PubChem CID: 154719528
• Molecular Formula: C₂₁H₄₄B₂O₅Si
• Molecular Weight: 426.29 g/mol
• Exact Mass: 426.31
• IUPAC Name: 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane
• SMILES: CC1(C)OB(C(CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C21H44B2O5Si/c1-17(2,3)29(12,13)24-15-14-16(22-25-18(4,5)19(6,7)26-22)23-27-20(8,9)21(10,11)28-23/h16H,14-15H2,1-13H3
• InChIKey: GYVKANUNTAOXKH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.29
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane?

The IUPAC name of 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane (CID 154719528) is 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane?

The canonical SMILES for 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane is CC1(C)OB(C(CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane?

The InChIKey is GYVKANUNTAOXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44B2O5Si/c1-17(2,3)29(12,13)24-15-14-16(22-25-18(4,5)19(6,7)26-22)23-27-20(8,9)21(10,11)28-23/h16H,14-15H2,1-13H3.

What are the key properties of 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane?

3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane has a molecular weight of 426.29 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 154719528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154719528 — identifiers, structure, computed properties (public domain)

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