[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid

C36H23B3F6O4 — CID 58392572

IUPAC[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
SMILESOB(OB(OB(O)c1ccc(-c2cccc(F)c2)cc1F)c1ccc(-c2cccc(F)c2)cc1F)c1ccc(-c2cccc(F)c2)cc1F
InChIInChI=1S/C36H23B3F6O4/c40-28-7-1-4-22(16-28)25-10-13-31(34(43)19-25)37(46)48-39(33-15-12-27(21-36(33)45)24-6-3-9-30(42)18-24)49-38(47)32-14-11-26(20-35(32)44)23-5-2-8-29(41)17-23/h1-21,46-47H
InChIKeyYQRCSBFQYALTBU-UHFFFAOYSA-N
MW666.00 g/mol
LogP6.03
Rot. Bonds10

About [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid

[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid (PubChem CID 58392572) has the molecular formula C36H23B3F6O4 and a molecular weight of 666.00 g/mol. Its IUPAC name is [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid.

Molecular Properties

Compound Name[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
PubChem CID58392572
Molecular FormulaC36H23B3F6O4
Molecular Weight666.00 g/mol
Exact Mass666.18
IUPAC Name[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
SMILESOB(OB(OB(O)c1ccc(-c2cccc(F)c2)cc1F)c1ccc(-c2cccc(F)c2)cc1F)c1ccc(-c2cccc(F)c2)cc1F
InChIInChI=1S/C36H23B3F6O4/c40-28-7-1-4-22(16-28)25-10-13-31(34(43)19-25)37(46)48-39(33-15-12-27(21-36(33)45)24-6-3-9-30(42)18-24)49-38(47)32-14-11-26(20-35(32)44)23-5-2-8-29(41)17-23/h1-21,46-47H
InChIKeyYQRCSBFQYALTBU-UHFFFAOYSA-N
XLogP6.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.00
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
The IUPAC name of [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid (CID 58392572) is [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid.
What is the SMILES notation for [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
The canonical SMILES for [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid is OB(OB(OB(O)c1ccc(-c2cccc(F)c2)cc1F)c1ccc(-c2cccc(F)c2)cc1F)c1ccc(-c2cccc(F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
The InChIKey is YQRCSBFQYALTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23B3F6O4/c40-28-7-1-4-22(16-28)25-10-13-31(34(43)19-25)37(46)48-39(33-15-12-27(21-36(33)45)24-6-3-9-30(42)18-24)49-38(47)32-14-11-26(20-35(32)44)23-5-2-8-29(41)17-23/h1-21,46-47H.
What are the key properties of [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid has a molecular weight of 666.00 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-[[2-fluoro-4-(3-fluorophenyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid is sourced from PubChem (CID 58392572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).