[1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate

C26H43BrF3IN2O5SSi2 — CID 175907611

IUPAC[1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F.CC(C)(COc1cc(-n2cccn2)c(I)cc1Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28BrIN2O2Si.C7H15F3O3SSi/c1-18(2,3)26(6,7)25-19(4,5)13-24-17-12-16(15(21)11-14(17)20)23-10-8-9-22-23;1-6(2,3)15(4,5)13-14(11,12)7(8,9)10/h8-12H,13H2,1-7H3;1-5H3
InChIKeyUKNLTGDNUDPCPS-UHFFFAOYSA-N
MW815.68 g/mol
LogP9.28
Rot. Bonds8

About [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate

[1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate (PubChem CID 175907611) has the molecular formula C26H43BrF3IN2O5SSi2 and a molecular weight of 815.68 g/mol. Its IUPAC name is [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate
PubChem CID175907611
Molecular FormulaC26H43BrF3IN2O5SSi2
Molecular Weight815.68 g/mol
Exact Mass814.06
IUPAC Name[1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F.CC(C)(COc1cc(-n2cccn2)c(I)cc1Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28BrIN2O2Si.C7H15F3O3SSi/c1-18(2,3)26(6,7)25-19(4,5)13-24-17-12-16(15(21)11-14(17)20)23-10-8-9-22-23;1-6(2,3)15(4,5)13-14(11,12)7(8,9)10/h8-12H,13H2,1-7H3;1-5H3
InChIKeyUKNLTGDNUDPCPS-UHFFFAOYSA-N
XLogP9.28
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.68
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate (CID 175907611) is [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F.CC(C)(COc1cc(-n2cccn2)c(I)cc1Br)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate?
The InChIKey is UKNLTGDNUDPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrIN2O2Si.C7H15F3O3SSi/c1-18(2,3)26(6,7)25-19(4,5)13-24-17-12-16(15(21)11-14(17)20)23-10-8-9-22-23;1-6(2,3)15(4,5)13-14(11,12)7(8,9)10/h8-12H,13H2,1-7H3;1-5H3.
What are the key properties of [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate?
[1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate has a molecular weight of 815.68 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate is sourced from PubChem (CID 175907611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).