disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate

C56H74B3BrINNa2O15 — CID 157282149

IUPACdisodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate
SMILESCC(=O)O.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(COCc3ccccc3)cc2)OC1(C)C.N.OB(O)c1ccc(COCc2ccccc2)cc1.OCc1ccccc1.[H-].[Na+].[Na+].[O-][I+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25BO3.C14H15BO3.C13H18BBrO2.C7H8O.C2H4O2.IO4.H3N.2Na.H/c1-19(2)20(3,4)24-21(23-19)18-12-10-17(11-13-18)15-22-14-16-8-6-5-7-9-16;16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1(3,4)5;;;;/h5-13H,14-15H2,1-4H3;1-9,16-17H,10-11H2;5-8H,9H2,1-4H3;1-5,8H,6H2;1H3,(H,3,4);;1H3;;;/q;;;;;-1;;2*+1;-1
InChIKeyFUHZEZCSYLEJII-UHFFFAOYSA-N
MW1286.42 g/mol
LogP-4.53
Rot. Bonds13

About disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate

disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate (PubChem CID 157282149) has the molecular formula C56H74B3BrINNa2O15 and a molecular weight of 1286.42 g/mol. Its IUPAC name is disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate.

Molecular Properties

Compound Namedisodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate
PubChem CID157282149
Molecular FormulaC56H74B3BrINNa2O15
Molecular Weight1286.42 g/mol
Exact Mass1285.34
IUPAC Namedisodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate
SMILESCC(=O)O.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(COCc3ccccc3)cc2)OC1(C)C.N.OB(O)c1ccc(COCc2ccccc2)cc1.OCc1ccccc1.[H-].[Na+].[Na+].[O-][I+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25BO3.C14H15BO3.C13H18BBrO2.C7H8O.C2H4O2.IO4.H3N.2Na.H/c1-19(2)20(3,4)24-21(23-19)18-12-10-17(11-13-18)15-22-14-16-8-6-5-7-9-16;16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1(3,4)5;;;;/h5-13H,14-15H2,1-4H3;1-9,16-17H,10-11H2;5-8H,9H2,1-4H3;1-5,8H,6H2;1H3,(H,3,4);;1H3;;;/q;;;;;-1;;2*+1;-1
InChIKeyFUHZEZCSYLEJII-UHFFFAOYSA-N
XLogP-4.53
TPSA280.61 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.42
LogP ≤ 5-4.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate?
The IUPAC name of disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate (CID 157282149) is disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate.
What is the SMILES notation for disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate?
The canonical SMILES for disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate is CC(=O)O.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(COCc3ccccc3)cc2)OC1(C)C.N.OB(O)c1ccc(COCc2ccccc2)cc1.OCc1ccccc1.[H-].[Na+].[Na+].[O-][I+3]([O-])([O-])[O-].
What is the InChIKey of disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate?
The InChIKey is FUHZEZCSYLEJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO3.C14H15BO3.C13H18BBrO2.C7H8O.C2H4O2.IO4.H3N.2Na.H/c1-19(2)20(3,4)24-21(23-19)18-12-10-17(11-13-18)15-22-14-16-8-6-5-7-9-16;16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1(3,4)5;;;;/h5-13H,14-15H2,1-4H3;1-9,16-17H,10-11H2;5-8H,9H2,1-4H3;1-5,8H,6H2;1H3,(H,3,4);;1H3;;;/q;;;;;-1;;2*+1;-1.
What are the key properties of disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate?
disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate has a molecular weight of 1286.42 g/mol, XLogP of -4.53, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetic acid;azane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;phenylmethanol;[4-(phenylmethoxymethyl)phenyl]boronic acid;4,4,5,5-tetramethyl-2-[4-(phenylmethoxymethyl)phenyl]-1,3,2-dioxaborolane;periodate is sourced from PubChem (CID 157282149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).