2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane

C36H21B3F6O3 — CID 53345980

IUPAC2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane
SMILESFc1cccc(-c2ccc(B3OB(c4ccc(-c5cccc(F)c5)cc4F)OB(c4ccc(-c5cccc(F)c5)cc4F)O3)c(F)c2)c1
InChIInChI=1S/C36H21B3F6O3/c40-28-7-1-4-22(16-28)25-10-13-31(34(43)19-25)37-46-38(32-14-11-26(20-35(32)44)23-5-2-8-29(41)17-23)48-39(47-37)33-15-12-27(21-36(33)45)24-6-3-9-30(42)18-24/h1-21H
InChIKeyMUXSXUFABGIDLI-UHFFFAOYSA-N
MW647.99 g/mol
LogP7.07
Rot. Bonds6

About 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane

2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane (PubChem CID 53345980) has the molecular formula C36H21B3F6O3 and a molecular weight of 647.99 g/mol. Its IUPAC name is 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane
PubChem CID53345980
Molecular FormulaC36H21B3F6O3
Molecular Weight647.99 g/mol
Exact Mass648.17
IUPAC Name2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane
SMILESFc1cccc(-c2ccc(B3OB(c4ccc(-c5cccc(F)c5)cc4F)OB(c4ccc(-c5cccc(F)c5)cc4F)O3)c(F)c2)c1
InChIInChI=1S/C36H21B3F6O3/c40-28-7-1-4-22(16-28)25-10-13-31(34(43)19-25)37-46-38(32-14-11-26(20-35(32)44)23-5-2-8-29(41)17-23)48-39(47-37)33-15-12-27(21-36(33)45)24-6-3-9-30(42)18-24/h1-21H
InChIKeyMUXSXUFABGIDLI-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.99
LogP ≤ 57.07
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-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane (CID 53345980) is 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane is Fc1cccc(-c2ccc(B3OB(c4ccc(-c5cccc(F)c5)cc4F)OB(c4ccc(-c5cccc(F)c5)cc4F)O3)c(F)c2)c1.
What is the InChIKey of 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is MUXSXUFABGIDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21B3F6O3/c40-28-7-1-4-22(16-28)25-10-13-31(34(43)19-25)37-46-38(32-14-11-26(20-35(32)44)23-5-2-8-29(41)17-23)48-39(47-37)33-15-12-27(21-36(33)45)24-6-3-9-30(42)18-24/h1-21H.
What are the key properties of 2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 647.99 g/mol, XLogP of 7.07, 6 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-fluoro-4-(3-fluorophenyl)phenyl]-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 53345980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).