tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane

C37H50N4O6Si2 — CID 156803766

IUPACtert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
SMILESCCc1cc(-c2nnn(Cc3cccc([N+](=O)[O-])c3)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H50N4O6Si2/c1-12-26-21-29(32(47-49(10,11)37(5,6)7)23-31(26)46-48(8,9)36(2,3)4)34-35(27-16-17-30-33(22-27)45-19-18-44-30)40(39-38-34)24-25-14-13-15-28(20-25)41(42)43/h13-17,20-23H,12,18-19,24H2,1-11H3
InChIKeyWVORDOHDFHXRMW-UHFFFAOYSA-N
MW703.00 g/mol
LogP9.67
Rot. Bonds10

About tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane

tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane (PubChem CID 156803766) has the molecular formula C37H50N4O6Si2 and a molecular weight of 703.00 g/mol. Its IUPAC name is tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
PubChem CID156803766
Molecular FormulaC37H50N4O6Si2
Molecular Weight703.00 g/mol
Exact Mass702.33
IUPAC Nametert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
SMILESCCc1cc(-c2nnn(Cc3cccc([N+](=O)[O-])c3)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H50N4O6Si2/c1-12-26-21-29(32(47-49(10,11)37(5,6)7)23-31(26)46-48(8,9)36(2,3)4)34-35(27-16-17-30-33(22-27)45-19-18-44-30)40(39-38-34)24-25-14-13-15-28(20-25)41(42)43/h13-17,20-23H,12,18-19,24H2,1-11H3
InChIKeyWVORDOHDFHXRMW-UHFFFAOYSA-N
XLogP9.67
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane (CID 156803766) is tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane is CCc1cc(-c2nnn(Cc3cccc([N+](=O)[O-])c3)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?
The InChIKey is WVORDOHDFHXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O6Si2/c1-12-26-21-29(32(47-49(10,11)37(5,6)7)23-31(26)46-48(8,9)36(2,3)4)34-35(27-16-17-30-33(22-27)45-19-18-44-30)40(39-38-34)24-25-14-13-15-28(20-25)41(42)43/h13-17,20-23H,12,18-19,24H2,1-11H3.
What are the key properties of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane has a molecular weight of 703.00 g/mol, XLogP of 9.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane is sourced from PubChem (CID 156803766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).