[1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane

C26H49BrO4Si2 — CID 11082288

IUPAC[1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(CCCCCO[Si](C)(C)C(C)(C)C)c1cccc(OCOC)c1Br
InChIInChI=1S/C26H49BrO4Si2/c1-10-33(11-2,12-3)31-23(22-17-16-19-24(25(22)27)29-21-28-7)18-14-13-15-20-30-32(8,9)26(4,5)6/h16-17,19,23H,10-15,18,20-21H2,1-9H3
InChIKeyVWDVTFBQHNKDJF-UHFFFAOYSA-N
MW561.75 g/mol
LogP9.08
Rot. Bonds16

About [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane

[1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane (PubChem CID 11082288) has the molecular formula C26H49BrO4Si2 and a molecular weight of 561.75 g/mol. Its IUPAC name is [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane.

Molecular Properties

Compound Name[1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane
PubChem CID11082288
Molecular FormulaC26H49BrO4Si2
Molecular Weight561.75 g/mol
Exact Mass560.24
IUPAC Name[1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(CCCCCO[Si](C)(C)C(C)(C)C)c1cccc(OCOC)c1Br
InChIInChI=1S/C26H49BrO4Si2/c1-10-33(11-2,12-3)31-23(22-17-16-19-24(25(22)27)29-21-28-7)18-14-13-15-20-30-32(8,9)26(4,5)6/h16-17,19,23H,10-15,18,20-21H2,1-9H3
InChIKeyVWDVTFBQHNKDJF-UHFFFAOYSA-N
XLogP9.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane?
The IUPAC name of [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane (CID 11082288) is [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane.
What is the SMILES notation for [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane?
The canonical SMILES for [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane is CC[Si](CC)(CC)OC(CCCCCO[Si](C)(C)C(C)(C)C)c1cccc(OCOC)c1Br.
What is the InChIKey of [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane?
The InChIKey is VWDVTFBQHNKDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49BrO4Si2/c1-10-33(11-2,12-3)31-23(22-17-16-19-24(25(22)27)29-21-28-7)18-14-13-15-20-30-32(8,9)26(4,5)6/h16-17,19,23H,10-15,18,20-21H2,1-9H3.
What are the key properties of [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane?
[1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane has a molecular weight of 561.75 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane is sourced from PubChem (CID 11082288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).