tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane

C42H41NO2SSi — CID 18367432

IUPACtert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane
SMILESCC(C)(C)[Si](Oc1cccc(CC2CCSC2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H41NO2SSi/c1-42(2,3)47(36-23-12-6-13-24-36,37-25-14-7-15-26-37)45-35-22-16-17-31(30-35)29-34-27-28-46-40(34)41-43-38(32-18-8-4-9-19-32)39(44-41)33-20-10-5-11-21-33/h4-26,30,34,40H,27-29H2,1-3H3
InChIKeyYFAOXJSHGWODRD-UHFFFAOYSA-N
MW651.95 g/mol
LogP9.98
Rot. Bonds9

About tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane

tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane (PubChem CID 18367432) has the molecular formula C42H41NO2SSi and a molecular weight of 651.95 g/mol. Its IUPAC name is tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane
PubChem CID18367432
Molecular FormulaC42H41NO2SSi
Molecular Weight651.95 g/mol
Exact Mass651.26
IUPAC Nametert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane
SMILESCC(C)(C)[Si](Oc1cccc(CC2CCSC2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H41NO2SSi/c1-42(2,3)47(36-23-12-6-13-24-36,37-25-14-7-15-26-37)45-35-22-16-17-31(30-35)29-34-27-28-46-40(34)41-43-38(32-18-8-4-9-19-32)39(44-41)33-20-10-5-11-21-33/h4-26,30,34,40H,27-29H2,1-3H3
InChIKeyYFAOXJSHGWODRD-UHFFFAOYSA-N
XLogP9.98
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.95
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane (CID 18367432) is tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane is CC(C)(C)[Si](Oc1cccc(CC2CCSC2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane?
The InChIKey is YFAOXJSHGWODRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41NO2SSi/c1-42(2,3)47(36-23-12-6-13-24-36,37-25-14-7-15-26-37)45-35-22-16-17-31(30-35)29-34-27-28-46-40(34)41-43-38(32-18-8-4-9-19-32)39(44-41)33-20-10-5-11-21-33/h4-26,30,34,40H,27-29H2,1-3H3.
What are the key properties of tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane?
tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane has a molecular weight of 651.95 g/mol, XLogP of 9.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)thiolan-3-yl]methyl]phenoxy]-diphenylsilane is sourced from PubChem (CID 18367432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).