2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane

C18H12B3Cl3O3 — CID 11177479

IUPAC2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESClc1ccc(B2OB(c3ccc(Cl)cc3)OB(c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C18H12B3Cl3O3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12H
InChIKeyZCHBYQYTFUBZMM-UHFFFAOYSA-N
MW415.09 g/mol
LogP3.20
Rot. Bonds3

About 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane

2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 11177479) has the molecular formula C18H12B3Cl3O3 and a molecular weight of 415.09 g/mol. Its IUPAC name is 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID11177479
Molecular FormulaC18H12B3Cl3O3
Molecular Weight415.09 g/mol
Exact Mass414.01
IUPAC Name2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESClc1ccc(B2OB(c3ccc(Cl)cc3)OB(c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C18H12B3Cl3O3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12H
InChIKeyZCHBYQYTFUBZMM-UHFFFAOYSA-N
XLogP3.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.09
LogP ≤ 53.20
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 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane (CID 11177479) is 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane is Clc1ccc(B2OB(c3ccc(Cl)cc3)OB(c3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is ZCHBYQYTFUBZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12B3Cl3O3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12H.
What are the key properties of 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 415.09 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 11177479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).