12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane

C54H80O3SSi — CID 67170702

IUPAC12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(CCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C54H80O3SSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-32-41-50(58(55,56)51-43-34-29-35-44-51)42-33-27-24-21-19-22-25-28-40-49-57-59(54(2,3)4,52-45-36-30-37-46-52)53-47-38-31-39-48-53/h9-10,12-13,15-16,18,20,29-31,34-39,43-48,50H,5-8,11,14,17,19,21-28,32-33,40-42,49H2,1-4H3
InChIKeyFBQABUKCSPRANF-UHFFFAOYSA-N
MW837.38 g/mol
LogP14.84
Rot. Bonds32

About 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane

12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane (PubChem CID 67170702) has the molecular formula C54H80O3SSi and a molecular weight of 837.38 g/mol. Its IUPAC name is 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane
PubChem CID67170702
Molecular FormulaC54H80O3SSi
Molecular Weight837.38 g/mol
Exact Mass836.56
IUPAC Name12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(CCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C54H80O3SSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-32-41-50(58(55,56)51-43-34-29-35-44-51)42-33-27-24-21-19-22-25-28-40-49-57-59(54(2,3)4,52-45-36-30-37-46-52)53-47-38-31-39-48-53/h9-10,12-13,15-16,18,20,29-31,34-39,43-48,50H,5-8,11,14,17,19,21-28,32-33,40-42,49H2,1-4H3
InChIKeyFBQABUKCSPRANF-UHFFFAOYSA-N
XLogP14.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane?
The IUPAC name of 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane (CID 67170702) is 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane is CCCCCC=CCC=CCC=CCC=CCCCCC(CCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane?
The InChIKey is FBQABUKCSPRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80O3SSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-32-41-50(58(55,56)51-43-34-29-35-44-51)42-33-27-24-21-19-22-25-28-40-49-57-59(54(2,3)4,52-45-36-30-37-46-52)53-47-38-31-39-48-53/h9-10,12-13,15-16,18,20,29-31,34-39,43-48,50H,5-8,11,14,17,19,21-28,32-33,40-42,49H2,1-4H3.
What are the key properties of 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane?
12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane has a molecular weight of 837.38 g/mol, XLogP of 14.84, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenesulfonyl)dotriaconta-17,20,23,26-tetraenoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 67170702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).