3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane

C28H36O5Si2 — CID 164816168

IUPAC3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane
SMILESCCO[Si](CCCc1ccc2c(c1)CO[Si](c1ccccc1)(c1ccccc1)O2)(OCC)OCC
InChIInChI=1S/C28H36O5Si2/c1-4-29-34(30-5-2,31-6-3)21-13-14-24-19-20-28-25(22-24)23-32-35(33-28,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-20,22H,4-6,13-14,21,23H2,1-3H3
InChIKeyZCIAEFSKPJOKFR-UHFFFAOYSA-N
MW508.76 g/mol
LogP4.83
Rot. Bonds12

About 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane

3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane (PubChem CID 164816168) has the molecular formula C28H36O5Si2 and a molecular weight of 508.76 g/mol. Its IUPAC name is 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane.

Molecular Properties

Compound Name3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane
PubChem CID164816168
Molecular FormulaC28H36O5Si2
Molecular Weight508.76 g/mol
Exact Mass508.21
IUPAC Name3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane
SMILESCCO[Si](CCCc1ccc2c(c1)CO[Si](c1ccccc1)(c1ccccc1)O2)(OCC)OCC
InChIInChI=1S/C28H36O5Si2/c1-4-29-34(30-5-2,31-6-3)21-13-14-24-19-20-28-25(22-24)23-32-35(33-28,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-20,22H,4-6,13-14,21,23H2,1-3H3
InChIKeyZCIAEFSKPJOKFR-UHFFFAOYSA-N
XLogP4.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.76
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane?
The IUPAC name of 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane (CID 164816168) is 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane.
What is the SMILES notation for 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane?
The canonical SMILES for 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane is CCO[Si](CCCc1ccc2c(c1)CO[Si](c1ccccc1)(c1ccccc1)O2)(OCC)OCC.
What is the InChIKey of 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane?
The InChIKey is ZCIAEFSKPJOKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5Si2/c1-4-29-34(30-5-2,31-6-3)21-13-14-24-19-20-28-25(22-24)23-32-35(33-28,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-20,22H,4-6,13-14,21,23H2,1-3H3.
What are the key properties of 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane?
3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane has a molecular weight of 508.76 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diphenyl-4H-1,3,2-benzodioxasilin-6-yl)propyl-triethoxysilane is sourced from PubChem (CID 164816168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).