[[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid

C43H21BF12O3 — CID 54176137

IUPAC[[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(-c2cc(F)c(F)c(F)c2)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C43H21BF12O3/c45-31-11-22(12-32(46)39(31)53)20-1-5-26(6-2-20)43(59-44(57)58,27-7-3-21(4-8-27)23-13-33(47)40(54)34(48)14-23)28-9-10-29(24-15-35(49)41(55)36(50)16-24)30(19-28)25-17-37(51)42(56)38(52)18-25/h1-19,57-58H
InChIKeyOYMOBQQCRCSWNK-UHFFFAOYSA-N
MW824.43 g/mol
LogP11.30
Rot. Bonds9

About [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid

[[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid (PubChem CID 54176137) has the molecular formula C43H21BF12O3 and a molecular weight of 824.43 g/mol. Its IUPAC name is [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid.

Molecular Properties

Compound Name[[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid
PubChem CID54176137
Molecular FormulaC43H21BF12O3
Molecular Weight824.43 g/mol
Exact Mass824.14
IUPAC Name[[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(-c2cc(F)c(F)c(F)c2)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C43H21BF12O3/c45-31-11-22(12-32(46)39(31)53)20-1-5-26(6-2-20)43(59-44(57)58,27-7-3-21(4-8-27)23-13-33(47)40(54)34(48)14-23)28-9-10-29(24-15-35(49)41(55)36(50)16-24)30(19-28)25-17-37(51)42(56)38(52)18-25/h1-19,57-58H
InChIKeyOYMOBQQCRCSWNK-UHFFFAOYSA-N
XLogP11.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.43
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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AO-435/42299869
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1,4-Phenylenebis(diphenylmethanol)
CID 570372
2-[2-(4-Fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane
CID 24854462
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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
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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
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Frequently Asked Questions

What is the IUPAC name of [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid?
The IUPAC name of [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid (CID 54176137) is [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid.
What is the SMILES notation for [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid?
The canonical SMILES for [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid is OB(O)OC(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(-c2cc(F)c(F)c(F)c2)c(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid?
The InChIKey is OYMOBQQCRCSWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21BF12O3/c45-31-11-22(12-32(46)39(31)53)20-1-5-26(6-2-20)43(59-44(57)58,27-7-3-21(4-8-27)23-13-33(47)40(54)34(48)14-23)28-9-10-29(24-15-35(49)41(55)36(50)16-24)30(19-28)25-17-37(51)42(56)38(52)18-25/h1-19,57-58H.
What are the key properties of [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid?
[[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid has a molecular weight of 824.43 g/mol, XLogP of 11.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,4-bis(3,4,5-trifluorophenyl)phenyl]-bis[4-(3,4,5-trifluorophenyl)phenyl]methoxy]boronic acid is sourced from PubChem (CID 54176137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).