[diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid

C51H25BF24O3 — CID 54409540

IUPAC[diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccccc1)(c1ccccc1)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25BF24O3/c53-44(54,55)30-11-24(12-31(19-30)45(56,57)58)38-23-39(43(79-52(77)78,28-7-3-1-4-8-28)29-9-5-2-6-10-29)41(26-15-34(48(65,66)67)21-35(16-26)49(68,69)70)42(27-17-36(50(71,72)73)22-37(18-27)51(74,75)76)40(38)25-13-32(46(59,60)61)20-33(14-25)47(62,63)64/h1-23,77-78H
InChIKeyVTCXJPQULMELGK-UHFFFAOYSA-N
MW1152.52 g/mol
LogP17.78
Rot. Bonds9

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

[diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid (PubChem CID 54409540) has the molecular formula C51H25BF24O3 and a molecular weight of 1152.52 g/mol. Its IUPAC name is [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid.

Molecular Properties

Compound Name[diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid
PubChem CID54409540
Molecular FormulaC51H25BF24O3
Molecular Weight1152.52 g/mol
Exact Mass1152.15
IUPAC Name[diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid
SMILESOB(O)OC(c1ccccc1)(c1ccccc1)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25BF24O3/c53-44(54,55)30-11-24(12-31(19-30)45(56,57)58)38-23-39(43(79-52(77)78,28-7-3-1-4-8-28)29-9-5-2-6-10-29)41(26-15-34(48(65,66)67)21-35(16-26)49(68,69)70)42(27-17-36(50(71,72)73)22-37(18-27)51(74,75)76)40(38)25-13-32(46(59,60)61)20-33(14-25)47(62,63)64/h1-23,77-78H
InChIKeyVTCXJPQULMELGK-UHFFFAOYSA-N
XLogP17.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.52
LogP ≤ 517.78
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'}

Analyze [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Boric acid, tris(phenylcyclohexyl) ester
CID 3047563
Tribiphenyl-4-ylmethanol
CID 219999
3,3',3'',3'''-Tetrakis(trifluoromethyl)benzopinacole
CID 3857608
[4-[4-[Hydroxy(diphenyl)methyl]phenyl]phenyl]-diphenylmethanol
CID 350648
AO-435/42299869
CID 313786
1,4-Phenylenebis(diphenylmethanol)
CID 570372
3,3,5,6-tetraphenyl-4-(trifluoromethyl)-1H-2-benzofuran
CID 46187482
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
Tetrakis(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate);titanium(4+)
CID 139152759
[7-[Hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 146161747
1,1,2,2-Tetrakis[4-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 153736053

Frequently Asked Questions

What is the IUPAC name of [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid?
The IUPAC name of [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid (CID 54409540) is [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid.
What is the SMILES notation for [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid?
The canonical SMILES for [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid is OB(O)OC(c1ccccc1)(c1ccccc1)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid?
The InChIKey is VTCXJPQULMELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25BF24O3/c53-44(54,55)30-11-24(12-31(19-30)45(56,57)58)38-23-39(43(79-52(77)78,28-7-3-1-4-8-28)29-9-5-2-6-10-29)41(26-15-34(48(65,66)67)21-35(16-26)49(68,69)70)42(27-17-36(50(71,72)73)22-37(18-27)51(74,75)76)40(38)25-13-32(46(59,60)61)20-33(14-25)47(62,63)64/h1-23,77-78H.
What are the key properties of [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid?
[diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid has a molecular weight of 1152.52 g/mol, XLogP of 17.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-[2,3,4,5-tetrakis[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]boronic acid is sourced from PubChem (CID 54409540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).