1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one

C53H67NO3Si — CID 139747254

IUPAC1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H67NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-32-43-51(55)50(44-56-58(52(2,3)4,48-39-28-20-29-40-48)49-41-30-21-31-42-49)54-57-53(45-33-22-17-23-34-45,46-35-24-18-25-36-46)47-37-26-19-27-38-47/h17-31,33-42H,5-16,32,43-44H2,1-4H3
InChIKeyOPPNSCMSTINUAS-UHFFFAOYSA-N
MW794.21 g/mol
LogP12.98
Rot. Bonds25

About 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one

1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one (PubChem CID 139747254) has the molecular formula C53H67NO3Si and a molecular weight of 794.21 g/mol. Its IUPAC name is 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one.

Molecular Properties

Compound Name1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
PubChem CID139747254
Molecular FormulaC53H67NO3Si
Molecular Weight794.21 g/mol
Exact Mass793.49
IUPAC Name1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H67NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-32-43-51(55)50(44-56-58(52(2,3)4,48-39-28-20-29-40-48)49-41-30-21-31-42-49)54-57-53(45-33-22-17-23-34-45,46-35-24-18-25-36-46)47-37-26-19-27-38-47/h17-31,33-42H,5-16,32,43-44H2,1-4H3
InChIKeyOPPNSCMSTINUAS-UHFFFAOYSA-N
XLogP12.98
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.21
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one (CID 139747254) is 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one.
What is the SMILES notation for 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The canonical SMILES for 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one is CCCCCCCCCCCCCCCC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The InChIKey is OPPNSCMSTINUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-32-43-51(55)50(44-56-58(52(2,3)4,48-39-28-20-29-40-48)49-41-30-21-31-42-49)54-57-53(45-33-22-17-23-34-45,46-35-24-18-25-36-46)47-37-26-19-27-38-47/h17-31,33-42H,5-16,32,43-44H2,1-4H3.
What are the key properties of 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one has a molecular weight of 794.21 g/mol, XLogP of 12.98, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one is sourced from PubChem (CID 139747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).