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

C36H27B3O6 — CID 11006440

IUPAC2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESc1ccc(Oc2ccc(B3OB(c4ccc(Oc5ccccc5)cc4)OB(c4ccc(Oc5ccccc5)cc4)O3)cc2)cc1
InChIInChI=1S/C36H27B3O6/c1-4-10-31(11-5-1)40-34-22-16-28(17-23-34)37-43-38(29-18-24-35(25-19-29)41-32-12-6-2-7-13-32)45-39(44-37)30-20-26-36(27-21-30)42-33-14-8-3-9-15-33/h1-27H
InChIKeyNUUHRSBKLDBUSE-UHFFFAOYSA-N
MW588.04 g/mol
LogP6.61
Rot. Bonds9

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

2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 11006440) has the molecular formula C36H27B3O6 and a molecular weight of 588.04 g/mol. Its IUPAC name is 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
PubChem CID11006440
Molecular FormulaC36H27B3O6
Molecular Weight588.04 g/mol
Exact Mass588.21
IUPAC Name2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane
SMILESc1ccc(Oc2ccc(B3OB(c4ccc(Oc5ccccc5)cc4)OB(c4ccc(Oc5ccccc5)cc4)O3)cc2)cc1
InChIInChI=1S/C36H27B3O6/c1-4-10-31(11-5-1)40-34-22-16-28(17-23-34)37-43-38(29-18-24-35(25-19-29)41-32-12-6-2-7-13-32)45-39(44-37)30-20-26-36(27-21-30)42-33-14-8-3-9-15-33/h1-27H
InChIKeyNUUHRSBKLDBUSE-UHFFFAOYSA-N
XLogP6.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.04
LogP ≤ 56.61
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(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane with MolForge

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Related Compounds

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CID 19858586
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CID 159259752
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potassium;hydride;phenoxybenzene
CID 173391576
(4-phenoxyphenyl)-triphenylphosphanium
CID 102105381
oxophosphanium;phenoxybenzene
CID 161329594
4-phenoxyaniline
CID 158390066
2,4-diphenyl-6-[4-(trifluoromethyl)phenyl]-1,3,5,2,4,6-trioxatriborinane
CID 20654598
boric acid;phenoxybenzene
CID 66799508
1-phenoxy-4-[(4-phenoxyphenyl)ditellanyl]benzene
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CID 59061639

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane (CID 11006440) is 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane is c1ccc(Oc2ccc(B3OB(c4ccc(Oc5ccccc5)cc4)OB(c4ccc(Oc5ccccc5)cc4)O3)cc2)cc1.
What is the InChIKey of 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is NUUHRSBKLDBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27B3O6/c1-4-10-31(11-5-1)40-34-22-16-28(17-23-34)37-43-38(29-18-24-35(25-19-29)41-32-12-6-2-7-13-32)45-39(44-37)30-20-26-36(27-21-30)42-33-14-8-3-9-15-33/h1-27H.
What are the key properties of 2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 588.04 g/mol, XLogP of 6.61, 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(4-phenoxyphenyl)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 11006440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).