6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C32H44B3BrF2N4O6 — CID 167565718

IUPAC6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Fc1cc(Br)cc2[nH]ncc12
InChIInChI=1S/C13H16BFN2O2.C12H24B2O4.C7H4BrFN2/c1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-6(9)5-3-10-11-7(5)2-4/h5-7H,1-4H3,(H,16,17);1-8H3;1-3H,(H,10,11)
InChIKeyFGFKZDNDEDBYBL-UHFFFAOYSA-N
MW731.06 g/mol
LogP6.71
Rot. Bonds2

About 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167565718) has the molecular formula C32H44B3BrF2N4O6 and a molecular weight of 731.06 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID167565718
Molecular FormulaC32H44B3BrF2N4O6
Molecular Weight731.06 g/mol
Exact Mass730.27
IUPAC Name6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Fc1cc(Br)cc2[nH]ncc12
InChIInChI=1S/C13H16BFN2O2.C12H24B2O4.C7H4BrFN2/c1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-6(9)5-3-10-11-7(5)2-4/h5-7H,1-4H3,(H,16,17);1-8H3;1-3H,(H,10,11)
InChIKeyFGFKZDNDEDBYBL-UHFFFAOYSA-N
XLogP6.71
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.06
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167565718) is 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Fc1cc(Br)cc2[nH]ncc12.
What is the InChIKey of 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is FGFKZDNDEDBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O2.C12H24B2O4.C7H4BrFN2/c1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-6(9)5-3-10-11-7(5)2-4/h5-7H,1-4H3,(H,16,17);1-8H3;1-3H,(H,10,11).
What are the key properties of 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 731.06 g/mol, XLogP of 6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167565718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).