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

C21H21B3O3 — CID 12711340

IUPAC2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCc1ccccc1B1OB(c2ccccc2C)OB(c2ccccc2C)O1
InChIInChI=1S/C21H21B3O3/c1-16-10-4-7-13-19(16)22-25-23(20-14-8-5-11-17(20)2)27-24(26-22)21-15-9-6-12-18(21)3/h4-15H,1-3H3
InChIKeyKQCVRJJUFONPLO-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.16
Rot. Bonds3

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

2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 12711340) has the molecular formula C21H21B3O3 and a molecular weight of 353.83 g/mol. Its IUPAC name is 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID12711340
Molecular FormulaC21H21B3O3
Molecular Weight353.83 g/mol
Exact Mass354.18
IUPAC Name2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCc1ccccc1B1OB(c2ccccc2C)OB(c2ccccc2C)O1
InChIInChI=1S/C21H21B3O3/c1-16-10-4-7-13-19(16)22-25-23(20-14-8-5-11-17(20)2)27-24(26-22)21-15-9-6-12-18(21)3/h4-15H,1-3H3
InChIKeyKQCVRJJUFONPLO-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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Related Compounds

2,4,6-tris(2,6-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane
CID 13358595
1,2-xylene
CID 173422016
benzene;1,2-xylene
CID 161464493
1,2-xylene;trihydrochloride
CID 70594732
vanadium;1,2-xylene
CID 143581691
1,2-xylene;zirconium
CID 174354618
1,2-xylene;tetrahydrobromide
CID 172843014
silver;1,2-xylene
CID 158486133
azane;1,2-xylene
CID 174280305
ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium
CID 161209659
2-(1,3,2-dioxaborolan-2-yl)-N,N-dimethylaniline
CID 140881676
CID 174747854
CID 174747854

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane (CID 12711340) is 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane is Cc1ccccc1B1OB(c2ccccc2C)OB(c2ccccc2C)O1.
What is the InChIKey of 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is KQCVRJJUFONPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21B3O3/c1-16-10-4-7-13-19(16)22-25-23(20-14-8-5-11-17(20)2)27-24(26-22)21-15-9-6-12-18(21)3/h4-15H,1-3H3.
What are the key properties of 2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(2-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(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 12711340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).