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

C21H21B3O3 — CID 12711337

IUPAC2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCc1cccc(B2OB(c3cccc(C)c3)OB(c3cccc(C)c3)O2)c1
InChIInChI=1S/C21H21B3O3/c1-16-7-4-10-19(13-16)22-25-23(20-11-5-8-17(2)14-20)27-24(26-22)21-12-6-9-18(3)15-21/h4-15H,1-3H3
InChIKeyZHMUOEOLSNHBRN-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.16
Rot. Bonds3

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

2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 12711337) has the molecular formula C21H21B3O3 and a molecular weight of 353.83 g/mol. Its IUPAC name is 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID12711337
Molecular FormulaC21H21B3O3
Molecular Weight353.83 g/mol
Exact Mass354.18
IUPAC Name2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCc1cccc(B2OB(c3cccc(C)c3)OB(c3cccc(C)c3)O2)c1
InChIInChI=1S/C21H21B3O3/c1-16-7-4-10-19(13-16)22-25-23(20-11-5-8-17(2)14-20)27-24(26-22)21-12-6-9-18(3)15-21/h4-15H,1-3H3
InChIKeyZHMUOEOLSNHBRN-UHFFFAOYSA-N
XLogP2.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.16
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 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane (CID 12711337) is 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane is Cc1cccc(B2OB(c3cccc(C)c3)OB(c3cccc(C)c3)O2)c1.
What is the InChIKey of 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is ZHMUOEOLSNHBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21B3O3/c1-16-7-4-10-19(13-16)22-25-23(20-11-5-8-17(2)14-20)27-24(26-22)21-12-6-9-18(3)15-21/h4-15H,1-3H3.
What are the key properties of 2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 353.83 g/mol, XLogP of 2.16, 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(3-methylphenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 12711337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).