tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane

C27H44OSi2 — CID 46243481

IUPACtert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane
SMILESC#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H44OSi2/c1-13-27(25-17-15-14-16-18-25,21-28-29(11,12)26(8,9)10)19-20-30(22(2)3,23(4)5)24(6)7/h1,14-18,22-24H,21H2,2-12H3
InChIKeyVSBBOJDVKCUQKQ-UHFFFAOYSA-N
MW440.82 g/mol
LogP7.80
Rot. Bonds7

About tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane

tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane (PubChem CID 46243481) has the molecular formula C27H44OSi2 and a molecular weight of 440.82 g/mol. Its IUPAC name is tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane
PubChem CID46243481
Molecular FormulaC27H44OSi2
Molecular Weight440.82 g/mol
Exact Mass440.29
IUPAC Nametert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane
SMILESC#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H44OSi2/c1-13-27(25-17-15-14-16-18-25,21-28-29(11,12)26(8,9)10)19-20-30(22(2)3,23(4)5)24(6)7/h1,14-18,22-24H,21H2,2-12H3
InChIKeyVSBBOJDVKCUQKQ-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-trimethylsilyl-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
CID 165389065
tert-butyl-dimethyl-(2-phenylbut-3-yn-2-yloxy)silane
CID 24898876
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
tert-butyl-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]oxy-diphenylsilane
CID 155932039
1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-yn-2-ol
CID 11095976
tert-butyl-dimethyl-[(2S)-2-methyl-3-phenoxypropoxy]silane
CID 141099859
(3-ethyl-1-phenylpenta-1,4-diyn-3-yl)benzene
CID 91281470
(1R,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentane-1,2,3-triol
CID 10853609
trimethyl-(3-methyl-3-phenylbut-1-ynyl)silane
CID 68608831
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743
tert-butyl-dimethyl-(6-trityloxyhexoxy)silane
CID 16753413
[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene
CID 134861944

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane (CID 46243481) is tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane is C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)(CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane?
The InChIKey is VSBBOJDVKCUQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44OSi2/c1-13-27(25-17-15-14-16-18-25,21-28-29(11,12)26(8,9)10)19-20-30(22(2)3,23(4)5)24(6)7/h1,14-18,22-24H,21H2,2-12H3.
What are the key properties of tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane?
tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane has a molecular weight of 440.82 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-ethynyl-2-phenyl-4-tri(propan-2-yl)silylbut-3-ynoxy]-dimethylsilane is sourced from PubChem (CID 46243481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).