tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane

C33H47NO3SSi2 — CID 122374248

IUPACtert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCC/C=C(\C(CCc1ccccc1)S(=O)(=O)c1ccccn1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C33H47NO3SSi2/c1-33(2,3)40(6,7)37-27-17-15-22-31(39(4,5)29-20-12-9-13-21-29)30(25-24-28-18-10-8-11-19-28)38(35,36)32-23-14-16-26-34-32/h8-14,16,18-23,26,30H,15,17,24-25,27H2,1-7H3/b31-22+
InChIKeyQICBRVIIMCNALL-DFKUXCBWSA-N
MW593.98 g/mol
LogP7.74
Rot. Bonds13

About tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane

tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane (PubChem CID 122374248) has the molecular formula C33H47NO3SSi2 and a molecular weight of 593.98 g/mol. Its IUPAC name is tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane
PubChem CID122374248
Molecular FormulaC33H47NO3SSi2
Molecular Weight593.98 g/mol
Exact Mass593.28
IUPAC Nametert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCC/C=C(\C(CCc1ccccc1)S(=O)(=O)c1ccccn1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C33H47NO3SSi2/c1-33(2,3)40(6,7)37-27-17-15-22-31(39(4,5)29-20-12-9-13-21-29)30(25-24-28-18-10-8-11-19-28)38(35,36)32-23-14-16-26-34-32/h8-14,16,18-23,26,30H,15,17,24-25,27H2,1-7H3/b31-22+
InChIKeyQICBRVIIMCNALL-DFKUXCBWSA-N
XLogP7.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 57.74
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane (CID 122374248) is tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCCC/C=C(\C(CCc1ccccc1)S(=O)(=O)c1ccccn1)[Si](C)(C)c1ccccc1.
What is the InChIKey of tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane?
The InChIKey is QICBRVIIMCNALL-DFKUXCBWSA-N. The full InChI is InChI=1S/C33H47NO3SSi2/c1-33(2,3)40(6,7)37-27-17-15-22-31(39(4,5)29-20-12-9-13-21-29)30(25-24-28-18-10-8-11-19-28)38(35,36)32-23-14-16-26-34-32/h8-14,16,18-23,26,30H,15,17,24-25,27H2,1-7H3/b31-22+.
What are the key properties of tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane?
tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane has a molecular weight of 593.98 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane is sourced from PubChem (CID 122374248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).