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

C24H27B3O6 — CID 54222108

IUPAC2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCCOc1ccccc1B1OB(c2ccccc2OCC)OB(c2ccccc2OCC)O1
InChIInChI=1S/C24H27B3O6/c1-4-28-22-16-10-7-13-19(22)25-31-26(20-14-8-11-17-23(20)29-5-2)33-27(32-25)21-15-9-12-18-24(21)30-6-3/h7-18H,4-6H2,1-3H3
InChIKeyQDHZBJFSJPCFLN-UHFFFAOYSA-N
MW443.91 g/mol
LogP2.43
Rot. Bonds9

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

2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 54222108) has the molecular formula C24H27B3O6 and a molecular weight of 443.91 g/mol. Its IUPAC name is 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID54222108
Molecular FormulaC24H27B3O6
Molecular Weight443.91 g/mol
Exact Mass444.21
IUPAC Name2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCCOc1ccccc1B1OB(c2ccccc2OCC)OB(c2ccccc2OCC)O1
InChIInChI=1S/C24H27B3O6/c1-4-28-22-16-10-7-13-19(22)25-31-26(20-14-8-11-17-23(20)29-5-2)33-27(32-25)21-15-9-12-18-24(21)30-6-3/h7-18H,4-6H2,1-3H3
InChIKeyQDHZBJFSJPCFLN-UHFFFAOYSA-N
XLogP2.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
CID 54058625
(2-ethoxyphenyl)phosphane
CID 19813759
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
O-(2-ethoxyphenyl)hydroxylamine
CID 70279336
CID 57470241
CID 57470241
sodium 2-ethoxyphenolate
CID 23671657
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
[2-bis(2-ethoxyphenyl)phosphanylphenyl]-bis(2-ethoxyphenyl)phosphane
CID 138520904
(2-ethoxyphenyl)boronic acid
CID 2734902
2-ethoxyaniline;molecular hydrogen
CID 144877970
lithium;1-ethoxynaphthalene;hydride
CID 174613942
1-ethoxy-2-phosphorosooxybenzene
CID 67079234

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane (CID 54222108) is 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane is CCOc1ccccc1B1OB(c2ccccc2OCC)OB(c2ccccc2OCC)O1.
What is the InChIKey of 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is QDHZBJFSJPCFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27B3O6/c1-4-28-22-16-10-7-13-19(22)25-31-26(20-14-8-11-17-23(20)29-5-2)33-27(32-25)21-15-9-12-18-24(21)30-6-3/h7-18H,4-6H2,1-3H3.
What are the key properties of 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 443.91 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 54222108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).