4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)

C93H123B6Br5FN13O12 — CID 158556349

About 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)

4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane) (PubChem CID 158556349) has the molecular formula C93H123B6Br5FN13O12 and a molecular weight of 2099.48 g/mol. Its IUPAC name is 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane).

Molecular Properties

• Compound Name: 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)
• PubChem CID: 158556349
• Molecular Formula: C93H123B6Br5FN13O12
• Molecular Weight: 2099.48 g/mol
• Exact Mass: 2094.59
• IUPAC Name: 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)
• SMILES: Brc1cccc2c1C=NC2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.Cn1cc2c(Br)cccc2n1.Cn1cc2c(Br)cccc2n1.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cn1ncc2c(Br)cccc21.Cn1ncc2c(Br)cccc21.[2H]CF
• InChI: InChI=1S/2C14H19BN2O2.2C12H24B2O4.4C8H7BrN2.C8H6BrN.CH3F/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;2*1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-11-5-6-7(9)3-2-4-8(6)10-11;2*1-11-8-4-2-3-7(9)6(8)5-10-11;9-8-3-1-2-6-4-10-5-7(6)8;1-2/h2*6-9H,1-5H3;2*1-8H3;4*2-5H,1H3;1-3,5H,4H2;1H3/i;;;;;;;;;1D
• InChIKey: HQIOVPIFLMSBQL-FZKYESRFSA-N
• XLogP: 20.55
• TPSA: 230.04 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 4
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.48
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(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 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane) (CID 158556349) is 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(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 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(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 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane) is Brc1cccc2c1C=NC2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.Cn1cc2c(Br)cccc2n1.Cn1cc2c(Br)cccc2n1.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cn1ncc2c(Br)cccc21.Cn1ncc2c(Br)cccc21.[2H]CF.

What is the InChIKey of 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)?

The InChIKey is HQIOVPIFLMSBQL-FZKYESRFSA-N. The full InChI is InChI=1S/2C14H19BN2O2.2C12H24B2O4.4C8H7BrN2.C8H6BrN.CH3F/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;2*1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-11-5-6-7(9)3-2-4-8(6)10-11;2*1-11-8-4-2-3-7(9)6(8)5-10-11;9-8-3-1-2-6-4-10-5-7(6)8;1-2/h2*6-9H,1-5H3;2*1-8H3;4*2-5H,1H3;1-3,5H,4H2;1H3/i;;;;;;;;;1D.

What are the key properties of 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)?

4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(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 2099.48 g/mol, XLogP of 20.55, 4 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-isoindole;bis(4-bromo-1-methylindazole);bis(4-bromo-2-methylindazole);deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(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 158556349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).