[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane

C46H78O3SSi — CID 58250151

IUPAC[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane
SMILES[2H]C([2H])(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(CCCCCCCCCCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C46H78O3SSi/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-30-34-39-44(50(47,48)45-41-36-33-37-42-45)40-35-31-28-25-23-26-29-32-38-43-49-51(5,6)46(2,3)4/h8-9,11-12,14-15,17-18,20-21,33,36-37,41-42,44H,7,10,13,16,19,22-32,34-35,38-40,43H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/i39D2
InChIKeyOPCQGXBPHWVLIF-VGLNNLHKSA-N
MW741.29 g/mol
LogP14.84
Rot. Bonds31

About [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane

[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane (PubChem CID 58250151) has the molecular formula C46H78O3SSi and a molecular weight of 741.29 g/mol. Its IUPAC name is [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane
PubChem CID58250151
Molecular FormulaC46H78O3SSi
Molecular Weight741.29 g/mol
Exact Mass740.56
IUPAC Name[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane
SMILES[2H]C([2H])(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(CCCCCCCCCCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C46H78O3SSi/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-30-34-39-44(50(47,48)45-41-36-33-37-42-45)40-35-31-28-25-23-26-29-32-38-43-49-51(5,6)46(2,3)4/h8-9,11-12,14-15,17-18,20-21,33,36-37,41-42,44H,7,10,13,16,19,22-32,34-35,38-40,43H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/i39D2
InChIKeyOPCQGXBPHWVLIF-VGLNNLHKSA-N
XLogP14.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane (CID 58250151) is [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane is [2H]C([2H])(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(CCCCCCCCCCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane?
The InChIKey is OPCQGXBPHWVLIF-VGLNNLHKSA-N. The full InChI is InChI=1S/C46H78O3SSi/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-30-34-39-44(50(47,48)45-41-36-33-37-42-45)40-35-31-28-25-23-26-29-32-38-43-49-51(5,6)46(2,3)4/h8-9,11-12,14-15,17-18,20-21,33,36-37,41-42,44H,7,10,13,16,19,22-32,34-35,38-40,43H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/i39D2.
What are the key properties of [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane?
[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane has a molecular weight of 741.29 g/mol, XLogP of 14.84, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 58250151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).