[[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid

C43H29BF4O3 — CID 54539526

IUPAC[[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccc(-c2ccccc2F)cc1)(c1ccc(-c2ccccc2F)cc1)c1ccc(-c2ccccc2F)c(-c2ccccc2F)c1
InChIInChI=1S/C43H29BF4O3/c45-39-13-5-1-9-33(39)28-17-21-30(22-18-28)43(51-44(49)50,31-23-19-29(20-24-31)34-10-2-6-14-40(34)46)32-25-26-35(36-11-3-7-15-41(36)47)38(27-32)37-12-4-8-16-42(37)48/h1-27,49-50H
InChIKeyZCDWYUDWGXSAJF-UHFFFAOYSA-N
MW680.51 g/mol
LogP10.19
Rot. Bonds9

About [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid

[[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid (PubChem CID 54539526) has the molecular formula C43H29BF4O3 and a molecular weight of 680.51 g/mol. Its IUPAC name is [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid.

Molecular Properties

Compound Name[[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid
PubChem CID54539526
Molecular FormulaC43H29BF4O3
Molecular Weight680.51 g/mol
Exact Mass680.21
IUPAC Name[[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccc(-c2ccccc2F)cc1)(c1ccc(-c2ccccc2F)cc1)c1ccc(-c2ccccc2F)c(-c2ccccc2F)c1
InChIInChI=1S/C43H29BF4O3/c45-39-13-5-1-9-33(39)28-17-21-30(22-18-28)43(51-44(49)50,31-23-19-29(20-24-31)34-10-2-6-14-40(34)46)32-25-26-35(36-11-3-7-15-41(36)47)38(27-32)37-12-4-8-16-42(37)48/h1-27,49-50H
InChIKeyZCDWYUDWGXSAJF-UHFFFAOYSA-N
XLogP10.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.51
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Boric acid, tris(phenylcyclohexyl) ester
CID 3047563
Tribiphenyl-4-ylmethanol
CID 219999
[4-[4-[Hydroxy(diphenyl)methyl]phenyl]phenyl]-diphenylmethanol
CID 350648
AO-435/42299869
CID 313786
1,4-Phenylenebis(diphenylmethanol)
CID 570372
2-[2-(4-Fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane
CID 24854462
2-[1-(2-Diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46703860
11,12,23,24,25,26,31,32-Octafluoroheptacyclo[20.2.2.22,5.26,9.210,13.214,17.218,21]hexatriaconta-2(36),3,5(35),6(34),7,9(33),11,14,16,18,20,23,25,27,29,31-hexadecaene-1,10,13,22-tetrol
CID 138984929
[7-[Hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 146161747
3,11-Bis(4-tert-butylphenyl)-7-(trifluoromethyl)-2,12-dioxa-1-boratricyclo[7.3.1.05,13]trideca-3,5,7,9(13),10-pentaene
CID 168307326
(2S,3Z,7R)-1-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6,6-bis(2,3,4,5,6-pentafluorophenyl)-2,4-diphenyl-5-oxa-1-phosphonia-6-boranuidabicyclo[5.2.1]dec-3-ene
CID 168352085
(1S)-2,2,2-trifluoro-1-phenyl-1-[2-[2-[(1S)-2,2,2-trifluoro-1-hydroxy-1-phenylethyl]phenyl]phenyl]ethanol
CID 178339368

Frequently Asked Questions

What is the IUPAC name of [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid?
The IUPAC name of [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid (CID 54539526) is [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid.
What is the SMILES notation for [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid?
The canonical SMILES for [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid is OB(O)OC(c1ccc(-c2ccccc2F)cc1)(c1ccc(-c2ccccc2F)cc1)c1ccc(-c2ccccc2F)c(-c2ccccc2F)c1.
What is the InChIKey of [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid?
The InChIKey is ZCDWYUDWGXSAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BF4O3/c45-39-13-5-1-9-33(39)28-17-21-30(22-18-28)43(51-44(49)50,31-23-19-29(20-24-31)34-10-2-6-14-40(34)46)32-25-26-35(36-11-3-7-15-41(36)47)38(27-32)37-12-4-8-16-42(37)48/h1-27,49-50H.
What are the key properties of [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid?
[[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid has a molecular weight of 680.51 g/mol, XLogP of 10.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,4-bis(2-fluorophenyl)phenyl]-bis[4-(2-fluorophenyl)phenyl]methoxy]boronic acid is sourced from PubChem (CID 54539526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).