[[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid

C43H17BF16O3 — CID 54387609

IUPAC[[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccc(-c2cc(F)c(F)c(F)c2F)cc1)(c1ccc(-c2cc(F)c(F)c(F)c2F)cc1)c1ccc(-c2cc(F)c(F)c(F)c2F)c(-c2cc(F)c(F)c(F)c2F)c1
InChIInChI=1S/C43H17BF16O3/c45-27-12-22(31(49)39(57)35(27)53)16-1-5-18(6-2-16)43(63-44(61)62,19-7-3-17(4-8-19)23-13-28(46)36(54)40(58)32(23)50)20-9-10-21(25-14-29(47)37(55)41(59)33(25)51)24(11-20)26-15-30(48)38(56)42(60)34(26)52/h1-15,61-62H
InChIKeyVEJANLLEHNHYBJ-UHFFFAOYSA-N
MW896.39 g/mol
LogP11.86
Rot. Bonds9

About [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid

[[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid (PubChem CID 54387609) has the molecular formula C43H17BF16O3 and a molecular weight of 896.39 g/mol. Its IUPAC name is [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid.

Molecular Properties

Compound Name[[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid
PubChem CID54387609
Molecular FormulaC43H17BF16O3
Molecular Weight896.39 g/mol
Exact Mass896.10
IUPAC Name[[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccc(-c2cc(F)c(F)c(F)c2F)cc1)(c1ccc(-c2cc(F)c(F)c(F)c2F)cc1)c1ccc(-c2cc(F)c(F)c(F)c2F)c(-c2cc(F)c(F)c(F)c2F)c1
InChIInChI=1S/C43H17BF16O3/c45-27-12-22(31(49)39(57)35(27)53)16-1-5-18(6-2-16)43(63-44(61)62,19-7-3-17(4-8-19)23-13-28(46)36(54)40(58)32(23)50)20-9-10-21(25-14-29(47)37(55)41(59)33(25)51)24(11-20)26-15-30(48)38(56)42(60)34(26)52/h1-15,61-62H
InChIKeyVEJANLLEHNHYBJ-UHFFFAOYSA-N
XLogP11.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.39
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid?
The IUPAC name of [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid (CID 54387609) is [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid.
What is the SMILES notation for [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid?
The canonical SMILES for [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid is OB(O)OC(c1ccc(-c2cc(F)c(F)c(F)c2F)cc1)(c1ccc(-c2cc(F)c(F)c(F)c2F)cc1)c1ccc(-c2cc(F)c(F)c(F)c2F)c(-c2cc(F)c(F)c(F)c2F)c1.
What is the InChIKey of [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid?
The InChIKey is VEJANLLEHNHYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17BF16O3/c45-27-12-22(31(49)39(57)35(27)53)16-1-5-18(6-2-16)43(63-44(61)62,19-7-3-17(4-8-19)23-13-28(46)36(54)40(58)32(23)50)20-9-10-21(25-14-29(47)37(55)41(59)33(25)51)24(11-20)26-15-30(48)38(56)42(60)34(26)52/h1-15,61-62H.
What are the key properties of [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid?
[[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid has a molecular weight of 896.39 g/mol, XLogP of 11.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,4-bis(2,3,4,5-tetrafluorophenyl)phenyl]-bis[4-(2,3,4,5-tetrafluorophenyl)phenyl]methoxy]boronic acid is sourced from PubChem (CID 54387609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).