tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane

C21H36BClO3Si — CID 171613632

About tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane

tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane (PubChem CID 171613632) has the molecular formula C21H36BClO3Si and a molecular weight of 410.87 g/mol. Its IUPAC name is tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane
• PubChem CID: 171613632
• Molecular Formula: C21H36BClO3Si
• Molecular Weight: 410.87 g/mol
• Exact Mass: 410.22
• IUPAC Name: tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane
• SMILES: CC1(C)OB(c2cccc(Cl)c2CCCO[Si](C)(C)C(C)(C)C)OC1(C)C
• InChI: InChI=1S/C21H36BClO3Si/c1-19(2,3)27(8,9)24-15-11-12-16-17(13-10-14-18(16)23)22-25-20(4,5)21(6,7)26-22/h10,13-14H,11-12,15H2,1-9H3
• InChIKey: MQKQLZGXZUTKTC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane (CID 171613632) is tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane is CC1(C)OB(c2cccc(Cl)c2CCCO[Si](C)(C)C(C)(C)C)OC1(C)C.

What is the InChIKey of tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane?

The InChIKey is MQKQLZGXZUTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BClO3Si/c1-19(2,3)27(8,9)24-15-11-12-16-17(13-10-14-18(16)23)22-25-20(4,5)21(6,7)26-22/h10,13-14H,11-12,15H2,1-9H3.

What are the key properties of tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane?

tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane has a molecular weight of 410.87 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propoxy]-dimethylsilane is sourced from PubChem (CID 171613632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).