2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

C48H36Cl8O4Si4 — CID 88811876

IUPAC2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILESClC1=C(Cl)C(Cl)([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)C(Cl)(Cl)C(Cl)(Cl)C1Cl
InChIInChI=1S/C48H36Cl8O4Si4/c49-43-44(50)46(52,53)48(55,56)47(54,45(43)51)64(42-34-20-7-21-35-42)59-62(38-26-12-3-13-27-38,39-28-14-4-15-29-39)57-61(36-22-8-1-9-23-36,37-24-10-2-11-25-37)58-63(60-64,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-35,44H
InChIKeyMPTWSTCJGGHHHN-UHFFFAOYSA-N
MW1072.78 g/mol
LogP9.36
Rot. Bonds8

About 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane (PubChem CID 88811876) has the molecular formula C48H36Cl8O4Si4 and a molecular weight of 1072.78 g/mol. Its IUPAC name is 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane.

Molecular Properties

Compound Name2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
PubChem CID88811876
Molecular FormulaC48H36Cl8O4Si4
Molecular Weight1072.78 g/mol
Exact Mass1067.92
IUPAC Name2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILESClC1=C(Cl)C(Cl)([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)C(Cl)(Cl)C(Cl)(Cl)C1Cl
InChIInChI=1S/C48H36Cl8O4Si4/c49-43-44(50)46(52,53)48(55,56)47(54,45(43)51)64(42-34-20-7-21-35-42)59-62(38-26-12-3-13-27-38,39-28-14-4-15-29-39)57-61(36-22-8-1-9-23-36,37-24-10-2-11-25-37)58-63(60-64,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-35,44H
InChIKeyMPTWSTCJGGHHHN-UHFFFAOYSA-N
XLogP9.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.78
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The IUPAC name of 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane (CID 88811876) is 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane.
What is the SMILES notation for 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The canonical SMILES for 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane is ClC1=C(Cl)C(Cl)([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)C(Cl)(Cl)C(Cl)(Cl)C1Cl.
What is the InChIKey of 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The InChIKey is MPTWSTCJGGHHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36Cl8O4Si4/c49-43-44(50)46(52,53)48(55,56)47(54,45(43)51)64(42-34-20-7-21-35-42)59-62(38-26-12-3-13-27-38,39-28-14-4-15-29-39)57-61(36-22-8-1-9-23-36,37-24-10-2-11-25-37)58-63(60-64,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-35,44H.
What are the key properties of 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane has a molecular weight of 1072.78 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5,5,6,6-octachlorocyclohex-2-en-1-yl)-2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane is sourced from PubChem (CID 88811876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).