[(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane

C42H56O3SSi — CID 131749539

IUPAC[(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane
SMILESCC(C)=CCC/C(C)=C/C(C/C(C)=C\CC/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C42H56O3SSi/c1-34(2)20-18-22-36(4)32-39(46(43,44)38-24-12-9-13-25-38)33-37(5)23-19-21-35(3)30-31-45-47(42(6,7)8,40-26-14-10-15-27-40)41-28-16-11-17-29-41/h9-17,20,23-30,32,39H,18-19,21-22,31,33H2,1-8H3/b35-30-,36-32+,37-23-
InChIKeyWYXVLAPZZHXYRB-SMCYFWNPSA-N
MW669.06 g/mol
LogP10.16
Rot. Bonds16

About [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane

[(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane (PubChem CID 131749539) has the molecular formula C42H56O3SSi and a molecular weight of 669.06 g/mol. Its IUPAC name is [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane
PubChem CID131749539
Molecular FormulaC42H56O3SSi
Molecular Weight669.06 g/mol
Exact Mass668.37
IUPAC Name[(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane
SMILESCC(C)=CCC/C(C)=C/C(C/C(C)=C\CC/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C42H56O3SSi/c1-34(2)20-18-22-36(4)32-39(46(43,44)38-24-12-9-13-25-38)33-37(5)23-19-21-35(3)30-31-45-47(42(6,7)8,40-26-14-10-15-27-40)41-28-16-11-17-29-41/h9-17,20,23-30,32,39H,18-19,21-22,31,33H2,1-8H3/b35-30-,36-32+,37-23-
InChIKeyWYXVLAPZZHXYRB-SMCYFWNPSA-N
XLogP10.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.06
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane (CID 131749539) is [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane is CC(C)=CCC/C(C)=C/C(C/C(C)=C\CC/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane?
The InChIKey is WYXVLAPZZHXYRB-SMCYFWNPSA-N. The full InChI is InChI=1S/C42H56O3SSi/c1-34(2)20-18-22-36(4)32-39(46(43,44)38-24-12-9-13-25-38)33-37(5)23-19-21-35(3)30-31-45-47(42(6,7)8,40-26-14-10-15-27-40)41-28-16-11-17-29-41/h9-17,20,23-30,32,39H,18-19,21-22,31,33H2,1-8H3/b35-30-,36-32+,37-23-.
What are the key properties of [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane?
[(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane has a molecular weight of 669.06 g/mol, XLogP of 10.16, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6Z,10E)-9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 131749539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).