tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate

C88H132BBrO10Si2 — CID 161436743

About tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate

tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate (PubChem CID 161436743) has the molecular formula C88H132BBrO10Si2 and a molecular weight of 1496.90 g/mol. Its IUPAC name is tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate
• PubChem CID: 161436743
• Molecular Formula: C88H132BBrO10Si2
• Molecular Weight: 1496.90 g/mol
• Exact Mass: 1494.86
• IUPAC Name: tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate
• SMILES: CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(C(O)C(=O)OC)cc2)c(C)c1.CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.COC(=O)C(O)c1ccc(Br)cc1
• InChI: InChI=1S/C41H60O4Si.C38H63BO3Si.C9H9BrO3/c1-14-41(15-2,34-23-24-35(29(4)27-34)31-16-18-32(19-17-31)37(42)38(43)44-11)33-22-20-30(28(3)26-33)21-25-36(39(5,6)7)45-46(12,13)40(8,9)10;1-17-38(18-2,31-22-23-32(28(4)26-31)39-41-36(11,12)37(13,14)42-39)30-21-19-29(27(3)25-30)20-24-33(34(5,6)7)40-43(15,16)35(8,9)10;1-13-9(12)8(11)6-2-4-7(10)5-3-6/h16-20,22-24,26-27,36-37,42H,14-15,21,25H2,1-13H3;19,21-23,25-26,33H,17-18,20,24H2,1-16H3;2-5,8,11H,1H3
• InChIKey: VYSZJAFSNBGIEV-UHFFFAOYSA-N
• XLogP: 22.39
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.90
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate?

The IUPAC name of tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate (CID 161436743) is tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate.

What is the SMILES notation for tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate?

The canonical SMILES for tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate is CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(C(O)C(=O)OC)cc2)c(C)c1.CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.COC(=O)C(O)c1ccc(Br)cc1.

What is the InChIKey of tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate?

The InChIKey is VYSZJAFSNBGIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O4Si.C38H63BO3Si.C9H9BrO3/c1-14-41(15-2,34-23-24-35(29(4)27-34)31-16-18-32(19-17-31)37(42)38(43)44-11)33-22-20-30(28(3)26-33)21-25-36(39(5,6)7)45-46(12,13)40(8,9)10;1-17-38(18-2,31-22-23-32(28(4)26-31)39-41-36(11,12)37(13,14)42-39)30-21-19-29(27(3)25-30)20-24-33(34(5,6)7)40-43(15,16)35(8,9)10;1-13-9(12)8(11)6-2-4-7(10)5-3-6/h16-20,22-24,26-27,36-37,42H,14-15,21,25H2,1-13H3;19,21-23,25-26,33H,17-18,20,24H2,1-16H3;2-5,8,11H,1H3.

What are the key properties of tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate?

tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate has a molecular weight of 1496.90 g/mol, XLogP of 22.39, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-yl]oxy-dimethylsilane;methyl 2-(4-bromophenyl)-2-hydroxyacetate;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]-2-hydroxyacetate is sourced from PubChem (CID 161436743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).