tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane

C48H66O3SSi — CID 138983507

IUPACtert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(C/C(C)=C\CC/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C48H66O3SSi/c1-38(2)20-17-21-39(3)22-18-24-42(6)36-45(52(49,50)44-32-30-41(5)31-33-44)37-43(7)25-19-23-40(4)34-35-51-53(48(8,9)10,46-26-13-11-14-27-46)47-28-15-12-16-29-47/h11-16,20,22,25-34,36,45H,17-19,21,23-24,35,37H2,1-10H3/b39-22+,40-34-,42-36+,43-25-
InChIKeyGDCDAYJGMAYTNW-HXLXSEOBSA-N
MW751.21 g/mol
LogP12.20
Rot. Bonds19

About tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane

tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane (PubChem CID 138983507) has the molecular formula C48H66O3SSi and a molecular weight of 751.21 g/mol. Its IUPAC name is tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
PubChem CID138983507
Molecular FormulaC48H66O3SSi
Molecular Weight751.21 g/mol
Exact Mass750.45
IUPAC Nametert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(C/C(C)=C\CC/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C48H66O3SSi/c1-38(2)20-17-21-39(3)22-18-24-42(6)36-45(52(49,50)44-32-30-41(5)31-33-44)37-43(7)25-19-23-40(4)34-35-51-53(48(8,9)10,46-26-13-11-14-27-46)47-28-15-12-16-29-47/h11-16,20,22,25-34,36,45H,17-19,21,23-24,35,37H2,1-10H3/b39-22+,40-34-,42-36+,43-25-
InChIKeyGDCDAYJGMAYTNW-HXLXSEOBSA-N
XLogP12.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.21
LogP ≤ 512.20
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'}

Analyze tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane with MolForge

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Related Compounds

1-[2-Cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249893
(2Z,6Z,10Z)-1-(tert-Butyldiphenylsilyloxy)-9-benzenesulfonyl-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 131749538
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660
5-[Tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 10074565
tert-butyl-[(Z,4S)-4-methyl-5-[(R)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 10863530
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
[(2R)-3-(benzenesulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 10994068
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
CID 10994473
1-[(E,1S)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene
CID 11002559
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate
CID 11364407
1-[(E)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene
CID 11371478

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane (CID 138983507) is tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(C/C(C)=C\CC/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane?
The InChIKey is GDCDAYJGMAYTNW-HXLXSEOBSA-N. The full InChI is InChI=1S/C48H66O3SSi/c1-38(2)20-17-21-39(3)22-18-24-42(6)36-45(52(49,50)44-32-30-41(5)31-33-44)37-43(7)25-19-23-40(4)34-35-51-53(48(8,9)10,46-26-13-11-14-27-46)47-28-15-12-16-29-47/h11-16,20,22,25-34,36,45H,17-19,21,23-24,35,37H2,1-10H3/b39-22+,40-34-,42-36+,43-25-.
What are the key properties of tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane?
tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane has a molecular weight of 751.21 g/mol, XLogP of 12.20, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane is sourced from PubChem (CID 138983507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).