2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane

C48H40O3Si4 — CID 5147975

IUPAC2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane
SMILESc1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C48H40O3Si4/c1-9-25-41(26-10-1)52(42-27-11-2-12-28-42)49-53(43-29-13-3-14-30-43,44-31-15-4-16-32-44)51-55(47-37-21-7-22-38-47,48-39-23-8-24-40-48)54(50-52,45-33-17-5-18-34-45)46-35-19-6-20-36-46/h1-40H
InChIKeySHVOLHNNPZAGHB-UHFFFAOYSA-N
MW777.19 g/mol
LogP5.16
Rot. Bonds8

About 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane

2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane (PubChem CID 5147975) has the molecular formula C48H40O3Si4 and a molecular weight of 777.19 g/mol. Its IUPAC name is 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane.

Molecular Properties

Compound Name2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane
PubChem CID5147975
Molecular FormulaC48H40O3Si4
Molecular Weight777.19 g/mol
Exact Mass776.21
IUPAC Name2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane
SMILESc1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C48H40O3Si4/c1-9-25-41(26-10-1)52(42-27-11-2-12-28-42)49-53(43-29-13-3-14-30-43,44-31-15-4-16-32-44)51-55(47-37-21-7-22-38-47,48-39-23-8-24-40-48)54(50-52,45-33-17-5-18-34-45)46-35-19-6-20-36-46/h1-40H
InChIKeySHVOLHNNPZAGHB-UHFFFAOYSA-N
XLogP5.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.19
LogP ≤ 55.16
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 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane?
The IUPAC name of 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane (CID 5147975) is 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane.
What is the SMILES notation for 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane?
The canonical SMILES for 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane is c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)O2)cc1.
What is the InChIKey of 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane?
The InChIKey is SHVOLHNNPZAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40O3Si4/c1-9-25-41(26-10-1)52(42-27-11-2-12-28-42)49-53(43-29-13-3-14-30-43,44-31-15-4-16-32-44)51-55(47-37-21-7-22-38-47,48-39-23-8-24-40-48)54(50-52,45-33-17-5-18-34-45)46-35-19-6-20-36-46/h1-40H.
What are the key properties of 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane?
2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane has a molecular weight of 777.19 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6,7,7-octakis-phenyl-1,3,5,2,4,6,7-trioxatetrasilepane is sourced from PubChem (CID 5147975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).