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

C27H33B3O6 — CID 54058625

IUPAC2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCCCOc1ccccc1B1OB(c2ccccc2OCCC)OB(c2ccccc2OCCC)O1
InChIInChI=1S/C27H33B3O6/c1-4-19-31-25-16-10-7-13-22(25)28-34-29(23-14-8-11-17-26(23)32-20-5-2)36-30(35-28)24-15-9-12-18-27(24)33-21-6-3/h7-18H,4-6,19-21H2,1-3H3
InChIKeyLYBBHDRPLGDFSM-UHFFFAOYSA-N
MW485.99 g/mol
LogP3.60
Rot. Bonds12

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

2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 54058625) has the molecular formula C27H33B3O6 and a molecular weight of 485.99 g/mol. Its IUPAC name is 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID54058625
Molecular FormulaC27H33B3O6
Molecular Weight485.99 g/mol
Exact Mass486.26
IUPAC Name2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESCCCOc1ccccc1B1OB(c2ccccc2OCCC)OB(c2ccccc2OCCC)O1
InChIInChI=1S/C27H33B3O6/c1-4-19-31-25-16-10-7-13-22(25)28-34-29(23-14-8-11-17-26(23)32-20-5-2)36-30(35-28)24-15-9-12-18-27(24)33-21-6-3/h7-18H,4-6,19-21H2,1-3H3
InChIKeyLYBBHDRPLGDFSM-UHFFFAOYSA-N
XLogP3.60
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-tris(2-ethoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
CID 54222108
1-(bromomethyl)-2-propoxybenzene
CID 43141572
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
potassium 2-propoxyphenolate
CID 23686802
(2-propoxyphenyl)boronic acid
CID 4219796
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
N-(1-methoxypropan-2-yl)-2-propoxyaniline
CID 62534500
N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111
1-(2-propoxyphenyl)ethanol
CID 43503976
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
1-(2-methylpropyl)-2-propoxybenzene
CID 54411248

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane (CID 54058625) is 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane is CCCOc1ccccc1B1OB(c2ccccc2OCCC)OB(c2ccccc2OCCC)O1.
What is the InChIKey of 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is LYBBHDRPLGDFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33B3O6/c1-4-19-31-25-16-10-7-13-22(25)28-34-29(23-14-8-11-17-26(23)32-20-5-2)36-30(35-28)24-15-9-12-18-27(24)33-21-6-3/h7-18H,4-6,19-21H2,1-3H3.
What are the key properties of 2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(2-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 485.99 g/mol, XLogP of 3.60, 12 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-propoxyphenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 54058625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).