tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide

C38H74BO3Si3- — CID 135048483

IUPACtris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide
SMILESCC(C)(C)[Si](C)(C)OCCCC[B-](C#Cc1ccccc1)(CCCCO[Si](C)(C)C(C)(C)C)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74BO3Si3/c1-36(2,3)43(10,11)40-32-22-19-28-39(31-27-35-25-17-16-18-26-35,29-20-23-33-41-44(12,13)37(4,5)6)30-21-24-34-42-45(14,15)38(7,8)9/h16-18,25-26H,19-24,28-30,32-34H2,1-15H3/q-1
InChIKeyVHSJLDICQVJWEU-UHFFFAOYSA-N
MW674.08 g/mol
LogP12.43
Rot. Bonds18

About tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide

tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide (PubChem CID 135048483) has the molecular formula C38H74BO3Si3- and a molecular weight of 674.08 g/mol. Its IUPAC name is tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide.

Molecular Properties

Compound Nametris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide
PubChem CID135048483
Molecular FormulaC38H74BO3Si3-
Molecular Weight674.08 g/mol
Exact Mass673.50
IUPAC Nametris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide
SMILESCC(C)(C)[Si](C)(C)OCCCC[B-](C#Cc1ccccc1)(CCCCO[Si](C)(C)C(C)(C)C)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74BO3Si3/c1-36(2,3)43(10,11)40-32-22-19-28-39(31-27-35-25-17-16-18-26-35,29-20-23-33-41-44(12,13)37(4,5)6)30-21-24-34-42-45(14,15)38(7,8)9/h16-18,25-26H,19-24,28-30,32-34H2,1-15H3/q-1
InChIKeyVHSJLDICQVJWEU-UHFFFAOYSA-N
XLogP12.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.08
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
CID 46848785
tert-butyl-[4-[dimethyl(phenyl)silyl]butoxy]-dimethylsilane
CID 102153241
tert-butyl-dimethyl-(9-phenylsulfanylnon-5-ynoxy)silane
CID 134977248
tert-butyl-dimethyl-(6-trityloxyhexoxy)silane
CID 16753413
tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxydecoxy]-dimethylsilane
CID 6430197
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-diphenylsilane
CID 11293613
tert-butyl-dimethyl-(2-phenylsulfanylethoxy)silane
CID 11346217
N,N-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 10694288
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619

Frequently Asked Questions

What is the IUPAC name of tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide?
The IUPAC name of tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide (CID 135048483) is tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide.
What is the SMILES notation for tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide?
The canonical SMILES for tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide is CC(C)(C)[Si](C)(C)OCCCC[B-](C#Cc1ccccc1)(CCCCO[Si](C)(C)C(C)(C)C)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide?
The InChIKey is VHSJLDICQVJWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74BO3Si3/c1-36(2,3)43(10,11)40-32-22-19-28-39(31-27-35-25-17-16-18-26-35,29-20-23-33-41-44(12,13)37(4,5)6)30-21-24-34-42-45(14,15)38(7,8)9/h16-18,25-26H,19-24,28-30,32-34H2,1-15H3/q-1.
What are the key properties of tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide?
tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide has a molecular weight of 674.08 g/mol, XLogP of 12.43, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide is sourced from PubChem (CID 135048483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).