[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

C169H142B16F7N7O44 — CID 158506585

IUPAC[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
SMILESCc1ccc(B2OB(c3ccc(F)cc3CO)OB(c3ccc(F)cc3CO)O2)c(CO)c1.Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.O.O.OB1OCc2cc(F)ccc21.OB1OCc2cc(F)ccc21.OCc1cc(F)ccc1B(O)OB(OB(O)c1ccc(F)cc1CO)c1ccc(F)cc1CO.[C-]#[N+]c1ccc(Oc2ccc(B3OB(c4ccc(Oc5ccc(C#N)cc5)cc4CO)OB(c4ccc(Oc5ccc(C#N)cc5)cc4CO)O3)c(CO)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C42H30B3N3O9.C42H35B3N2O10.C22H21B3F2O6.C21H20B3F3O7.2C14H10BNO3.2C7H6BFO2.2H2O/c1-48-33-6-12-36(13-7-33)54-39-16-19-42(32(22-39)27-51)45-56-43(40-17-14-37(20-30(40)25-49)52-34-8-2-28(23-46)3-9-34)55-44(57-45)41-18-15-38(21-31(41)26-50)53-35-10-4-29(24-47)5-11-35;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;1-14-2-5-20(15(8-14)11-28)23-31-24(21-6-3-18(26)9-16(21)12-29)33-25(32-23)22-7-4-19(27)10-17(22)13-30;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;2*1-16-11-2-4-12(5-3-11)19-13-6-7-14-10(8-13)9-18-15(14)17;2*9-6-1-2-7-5(3-6)4-11-8(7)10;;/h2-22,49-51H,25-27H2;2-22,48-52H,25-27H2,1H3;2-10,28-30H,11-13H2,1H3;1-9,28-32H,10-12H2;2*2-8,17H,9H2;2*1-3,10H,4H2;2*1H2
InChIKeyUHWNJTNLFQUHHI-UHFFFAOYSA-N
MW3280.98 g/mol
LogP11.80
Rot. Bonds48

About [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

[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 (PubChem CID 158506585) has the molecular formula C169H142B16F7N7O44 and a molecular weight of 3280.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158506585
Molecular FormulaC169H142B16F7N7O44
Molecular Weight3280.98 g/mol
Exact Mass3282.05
IUPAC Name[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
SMILESCc1ccc(B2OB(c3ccc(F)cc3CO)OB(c3ccc(F)cc3CO)O2)c(CO)c1.Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.O.O.OB1OCc2cc(F)ccc21.OB1OCc2cc(F)ccc21.OCc1cc(F)ccc1B(O)OB(OB(O)c1ccc(F)cc1CO)c1ccc(F)cc1CO.[C-]#[N+]c1ccc(Oc2ccc(B3OB(c4ccc(Oc5ccc(C#N)cc5)cc4CO)OB(c4ccc(Oc5ccc(C#N)cc5)cc4CO)O3)c(CO)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C42H30B3N3O9.C42H35B3N2O10.C22H21B3F2O6.C21H20B3F3O7.2C14H10BNO3.2C7H6BFO2.2H2O/c1-48-33-6-12-36(13-7-33)54-39-16-19-42(32(22-39)27-51)45-56-43(40-17-14-37(20-30(40)25-49)52-34-8-2-28(23-46)3-9-34)55-44(57-45)41-18-15-38(21-31(41)26-50)53-35-10-4-29(24-47)5-11-35;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;1-14-2-5-20(15(8-14)11-28)23-31-24(21-6-3-18(26)9-16(21)12-29)33-25(32-23)22-7-4-19(27)10-17(22)13-30;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;2*1-16-11-2-4-12(5-3-11)19-13-6-7-14-10(8-13)9-18-15(14)17;2*9-6-1-2-7-5(3-6)4-11-8(7)10;;/h2-22,49-51H,25-27H2;2-22,48-52H,25-27H2,1H3;2-10,28-30H,11-13H2,1H3;1-9,28-32H,10-12H2;2*2-8,17H,9H2;2*1-3,10H,4H2;2*1H2
InChIKeyUHWNJTNLFQUHHI-UHFFFAOYSA-N
XLogP11.80
TPSA778.90 Ų
H-Bond Donors20
H-Bond Acceptors46
Rotatable Bonds48
Heavy Atoms243
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003280.98
LogP ≤ 511.80
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(B2OB(c3ccc(F)cc3CO)OB(c3ccc(F)cc3CO)O2)c(CO)c1.Cc1ccc(Oc2ccc(B(O)OB(OB(O)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c3ccc(Oc4ccc(C#N)cc4)cc3CO)c(CO)c2)cc1.O.O.OB1OCc2cc(F)ccc21.OB1OCc2cc(F)ccc21.OCc1cc(F)ccc1B(O)OB(OB(O)c1ccc(F)cc1CO)c1ccc(F)cc1CO.[C-]#[N+]c1ccc(Oc2ccc(B3OB(c4ccc(Oc5ccc(C#N)cc5)cc4CO)OB(c4ccc(Oc5ccc(C#N)cc5)cc4CO)O3)c(CO)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of [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?
The InChIKey is UHWNJTNLFQUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30B3N3O9.C42H35B3N2O10.C22H21B3F2O6.C21H20B3F3O7.2C14H10BNO3.2C7H6BFO2.2H2O/c1-48-33-6-12-36(13-7-33)54-39-16-19-42(32(22-39)27-51)45-56-43(40-17-14-37(20-30(40)25-49)52-34-8-2-28(23-46)3-9-34)55-44(57-45)41-18-15-38(21-31(41)26-50)53-35-10-4-29(24-47)5-11-35;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;1-14-2-5-20(15(8-14)11-28)23-31-24(21-6-3-18(26)9-16(21)12-29)33-25(32-23)22-7-4-19(27)10-17(22)13-30;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;2*1-16-11-2-4-12(5-3-11)19-13-6-7-14-10(8-13)9-18-15(14)17;2*9-6-1-2-7-5(3-6)4-11-8(7)10;;/h2-22,49-51H,25-27H2;2-22,48-52H,25-27H2,1H3;2-10,28-30H,11-13H2,1H3;1-9,28-32H,10-12H2;2*2-8,17H,9H2;2*1-3,10H,4H2;2*1H2.
What are the key properties of [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?
[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 has a molecular weight of 3280.98 g/mol, XLogP of 11.80, 48 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158506585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).