[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

C127H107B13F7N5O34 — CID 161027107

About [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

[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 (PubChem CID 161027107) has the molecular formula C127H107B13F7N5O34 and a molecular weight of 2520.80 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-[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-[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: 161027107
• Molecular Formula: C127H107B13F7N5O34
• Molecular Weight: 2520.80 g/mol
• Exact Mass: 2521.79
• 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-[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
• SMILES: Cc1ccc(B2OB(c3ccc(F)cc3CO)OB(c3ccc(F)cc3CO)O2)c(CO)c1.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
• InChI: InChI=1S/C42H30B3N3O9.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;1-14-2-5-20(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;2-10,28-30H,11-13H2,1H3;1-9,28-32H,10-12H2;2*2-8,17H,9H2;2*1-3,10H,4H2;2*1H2
• InChIKey: LGJCJEVASUGIJW-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 584.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2520.80
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

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-[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-[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) is [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.

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-[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-[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.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-[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 LGJCJEVASUGIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30B3N3O9.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;1-14-2-5-20(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;2-10,28-30H,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-[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-[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 2520.80 g/mol, XLogP of 7.70, 32 rotatable bonds, 15 hydrogen bond donors, and 34 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-[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 161027107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).