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

C24H27B3O3 — CID 13358595

IUPAC2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCc1cccc(C)c1B1OB(c2c(C)cccc2C)OB(c2c(C)cccc2C)O1
InChIInChI=1S/C24H27B3O3/c1-16-10-7-11-17(2)22(16)25-28-26(23-18(3)12-8-13-19(23)4)30-27(29-25)24-20(5)14-9-15-21(24)6/h7-15H,1-6H3
InChIKeyVOWFCIPHQGGXBB-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.09
Rot. Bonds3

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

2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 13358595) has the molecular formula C24H27B3O3 and a molecular weight of 395.91 g/mol. Its IUPAC name is 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID13358595
Molecular FormulaC24H27B3O3
Molecular Weight395.91 g/mol
Exact Mass396.22
IUPAC Name2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCc1cccc(C)c1B1OB(c2c(C)cccc2C)OB(c2c(C)cccc2C)O1
InChIInChI=1S/C24H27B3O3/c1-16-10-7-11-17(2)22(16)25-28-26(23-18(3)12-8-13-19(23)4)30-27(29-25)24-20(5)14-9-15-21(24)6/h7-15H,1-6H3
InChIKeyVOWFCIPHQGGXBB-UHFFFAOYSA-N
XLogP3.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.09
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(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane (CID 13358595) is 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane is Cc1cccc(C)c1B1OB(c2c(C)cccc2C)OB(c2c(C)cccc2C)O1.
What is the InChIKey of 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is VOWFCIPHQGGXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27B3O3/c1-16-10-7-11-17(2)22(16)25-28-26(23-18(3)12-8-13-19(23)4)30-27(29-25)24-20(5)14-9-15-21(24)6/h7-15H,1-6H3.
What are the key properties of 2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 395.91 g/mol, XLogP of 3.09, 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(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 13358595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).