2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane

C36H24Cl6O3Si3 — CID 16655850

IUPAC2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane
SMILESClc1ccc([Si]2(c3ccc(Cl)cc3)O[Si](c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O[Si](c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C36H24Cl6O3Si3/c37-25-1-13-31(14-2-25)46(32-15-3-26(38)4-16-32)43-47(33-17-5-27(39)6-18-33,34-19-7-28(40)8-20-34)45-48(44-46,35-21-9-29(41)10-22-35)36-23-11-30(42)12-24-36/h1-24H
InChIKeyDWYYOHNPHNWFMZ-UHFFFAOYSA-N
MW801.56 g/mol
LogP7.74
Rot. Bonds6

About 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane

2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane (PubChem CID 16655850) has the molecular formula C36H24Cl6O3Si3 and a molecular weight of 801.56 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane
PubChem CID16655850
Molecular FormulaC36H24Cl6O3Si3
Molecular Weight801.56 g/mol
Exact Mass797.92
IUPAC Name2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane
SMILESClc1ccc([Si]2(c3ccc(Cl)cc3)O[Si](c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O[Si](c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C36H24Cl6O3Si3/c37-25-1-13-31(14-2-25)46(32-15-3-26(38)4-16-32)43-47(33-17-5-27(39)6-18-33,34-19-7-28(40)8-20-34)45-48(44-46,35-21-9-29(41)10-22-35)36-23-11-30(42)12-24-36/h1-24H
InChIKeyDWYYOHNPHNWFMZ-UHFFFAOYSA-N
XLogP7.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.56
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane?
The IUPAC name of 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane (CID 16655850) is 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane.
What is the SMILES notation for 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane?
The canonical SMILES for 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane is Clc1ccc([Si]2(c3ccc(Cl)cc3)O[Si](c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O[Si](c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane?
The InChIKey is DWYYOHNPHNWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl6O3Si3/c37-25-1-13-31(14-2-25)46(32-15-3-26(38)4-16-32)43-47(33-17-5-27(39)6-18-33,34-19-7-28(40)8-20-34)45-48(44-46,35-21-9-29(41)10-22-35)36-23-11-30(42)12-24-36/h1-24H.
What are the key properties of 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane?
2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane has a molecular weight of 801.56 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trioxatrisilinane is sourced from PubChem (CID 16655850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).