tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane

C21H36BClO3Si — CID 162682542

About tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane

tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane (PubChem CID 162682542) has the molecular formula C21H36BClO3Si and a molecular weight of 410.87 g/mol. Its IUPAC name is tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane
• PubChem CID: 162682542
• Molecular Formula: C21H36BClO3Si
• Molecular Weight: 410.87 g/mol
• Exact Mass: 410.22
• IUPAC Name: tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane
• SMILES: CC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H36BClO3Si/c1-15(24-27(9,10)19(2,3)4)13-16-11-12-17(14-18(16)23)22-25-20(5,6)21(7,8)26-22/h11-12,14-15H,13H2,1-10H3
• InChIKey: AZPGJBUOZBMXTK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane?

The IUPAC name of tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane (CID 162682542) is tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane is CC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane?

The InChIKey is AZPGJBUOZBMXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BClO3Si/c1-15(24-27(9,10)19(2,3)4)13-16-11-12-17(14-18(16)23)22-25-20(5,6)21(7,8)26-22/h11-12,14-15H,13H2,1-10H3.

What are the key properties of tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane?

tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane has a molecular weight of 410.87 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yloxy]-dimethylsilane is sourced from PubChem (CID 162682542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).