tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane

C36H46O4Si2 — CID 101475074

IUPACtert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
SMILESCOc1ccc(C#Cc2cc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)cc2C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H46O4Si2/c1-35(2,3)41(9,10)39-33-25-29(19-13-27-15-21-31(37-7)22-16-27)30(20-14-28-17-23-32(38-8)24-18-28)26-34(33)40-42(11,12)36(4,5)6/h15-18,21-26H,1-12H3
InChIKeyKIHMLLHYKXCBBQ-UHFFFAOYSA-N
MW598.93 g/mol
LogP9.27
Rot. Bonds6

About tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane

tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane (PubChem CID 101475074) has the molecular formula C36H46O4Si2 and a molecular weight of 598.93 g/mol. Its IUPAC name is tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
PubChem CID101475074
Molecular FormulaC36H46O4Si2
Molecular Weight598.93 g/mol
Exact Mass598.29
IUPAC Nametert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
SMILESCOc1ccc(C#Cc2cc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)cc2C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H46O4Si2/c1-35(2,3)41(9,10)39-33-25-29(19-13-27-15-21-31(37-7)22-16-27)30(20-14-28-17-23-32(38-8)24-18-28)26-34(33)40-42(11,12)36(4,5)6/h15-18,21-26H,1-12H3
InChIKeyKIHMLLHYKXCBBQ-UHFFFAOYSA-N
XLogP9.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane (CID 101475074) is tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane is COc1ccc(C#Cc2cc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)cc2C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane?
The InChIKey is KIHMLLHYKXCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4Si2/c1-35(2,3)41(9,10)39-33-25-29(19-13-27-15-21-31(37-7)22-16-27)30(20-14-28-17-23-32(38-8)24-18-28)26-34(33)40-42(11,12)36(4,5)6/h15-18,21-26H,1-12H3.
What are the key properties of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane?
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane has a molecular weight of 598.93 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 101475074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).