bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid

C105H90B9F3N4O27 — CID 158268924

IUPACbis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
SMILESCc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.OCc1cc(F)ccc1B(O)OB(OB(O)c1ccc(F)cc1CO)c1ccc(F)cc1CO
InChIInChI=1S/2C42H35B3N2O10.C21H20B3F3O7/c2*1-28-2-8-34(9-3-28)53-37-14-17-40(31(20-37)25-48)43(51)56-45(42-19-16-39(22-33(42)27-50)55-36-12-6-30(24-47)7-13-36)57-44(52)41-18-15-38(21-32(41)26-49)54-35-10-4-29(23-46)5-11-35;25-16-1-4-19(13(7-16)10-28)22(31)33-24(21-6-3-18(27)9-15(21)12-30)34-23(32)20-5-2-17(26)8-14(20)11-29/h2*2-22,48-52H,25-27H2,1H3;1-9,28-32H,10-12H2
InChIKeyGIUGRFLKGPQYQV-UHFFFAOYSA-N
MW1994.18 g/mol
LogP7.28
Rot. Bonds42

About bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid

bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid (PubChem CID 158268924) has the molecular formula C105H90B9F3N4O27 and a molecular weight of 1994.18 g/mol. Its IUPAC name is bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid.

Molecular Properties

Compound Namebis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
PubChem CID158268924
Molecular FormulaC105H90B9F3N4O27
Molecular Weight1994.18 g/mol
Exact Mass1994.66
IUPAC Namebis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
SMILESCc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.OCc1cc(F)ccc1B(O)OB(OB(O)c1ccc(F)cc1CO)c1ccc(F)cc1CO
InChIInChI=1S/2C42H35B3N2O10.C21H20B3F3O7/c2*1-28-2-8-34(9-3-28)53-37-14-17-40(31(20-37)25-48)43(51)56-45(42-19-16-39(22-33(42)27-50)55-36-12-6-30(24-47)7-13-36)57-44(52)41-18-15-38(21-32(41)26-49)54-35-10-4-29(23-46)5-11-35;25-16-1-4-19(13(7-16)10-28)22(31)33-24(21-6-3-18(27)9-15(21)12-30)34-23(32)20-5-2-17(26)8-14(20)11-29/h2*2-22,48-52H,25-27H2,1H3;1-9,28-32H,10-12H2
InChIKeyGIUGRFLKGPQYQV-UHFFFAOYSA-N
XLogP7.28
TPSA509.37 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001994.18
LogP ≤ 57.28
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid with MolForge

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Related Compounds

[2-[4,6-bis[4-fluoro-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-5-methylphenyl]methanol;[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid;4-[4-[4-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-6-[2-(hydroxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]benzonitrile;bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid;bis(1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole);dihydrate
CID 158506585
[2-[4,6-bis[4-fluoro-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-5-methylphenyl]methanol;4-[4-[4-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-6-[2-(hydroxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]benzonitrile;bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid;bis(1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole);dihydrate
CID 161027107
[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid
CID 90327135
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
CID 175073822
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
4-(3-fluoro-4-methylphenoxy)benzonitrile
CID 107169205
[2-methyl-4-(4-methylphenoxy)phenyl]methanol
CID 62134213
[4-(4-cyanophenoxy)-2-ethenylphenyl]boronic acid
CID 158588460
4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
CID 90871272
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454

Frequently Asked Questions

What is the IUPAC name of bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
The IUPAC name of bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid (CID 158268924) is bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid.
What is the SMILES notation for bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
The canonical SMILES for bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid is Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.OCc1cc(F)ccc1B(O)OB(OB(O)c1ccc(F)cc1CO)c1ccc(F)cc1CO.
What is the InChIKey of bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
The InChIKey is GIUGRFLKGPQYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H35B3N2O10.C21H20B3F3O7/c2*1-28-2-8-34(9-3-28)53-37-14-17-40(31(20-37)25-48)43(51)56-45(42-19-16-39(22-33(42)27-50)55-36-12-6-30(24-47)7-13-36)57-44(52)41-18-15-38(21-32(41)26-49)54-35-10-4-29(23-46)5-11-35;25-16-1-4-19(13(7-16)10-28)22(31)33-24(21-6-3-18(27)9-15(21)12-30)34-23(32)20-5-2-17(26)8-14(20)11-29/h2*2-22,48-52H,25-27H2,1H3;1-9,28-32H,10-12H2.
What are the key properties of bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid?
bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid has a molecular weight of 1994.18 g/mol, XLogP of 7.28, 42 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid is sourced from PubChem (CID 158268924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).