3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C46H40BBrN8O2 — CID 157068285

About 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157068285) has the molecular formula C46H40BBrN8O2 and a molecular weight of 827.60 g/mol. Its IUPAC name is 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 157068285
• Molecular Formula: C46H40BBrN8O2
• Molecular Weight: 827.60 g/mol
• Exact Mass: 826.26
• IUPAC Name: 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Nc1cccc(Br)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(-c4cccc(N)c4)cc32)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1
• InChI: InChI=1S/C20H20BN3O2.C20H14N4.C6H6BrN/c1-19(2)20(3,4)26-21(25-19)15-10-9-14-13-23-24(18(14)11-15)17-8-6-7-16(12-17)22-5;1-22-18-6-3-7-19(12-18)24-20-11-15(8-9-16(20)13-23-24)14-4-2-5-17(21)10-14;7-5-2-1-3-6(8)4-5/h6-13H,1-4H3;2-13H,21H2;1-4H,8H2
• InChIKey: ACDBYRXFFVVMKJ-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 114.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.60
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157068285) is 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Nc1cccc(Br)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(-c4cccc(N)c4)cc32)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.

What is the InChIKey of 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is ACDBYRXFFVVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O2.C20H14N4.C6H6BrN/c1-19(2)20(3,4)26-21(25-19)15-10-9-14-13-23-24(18(14)11-15)17-8-6-7-16(12-17)22-5;1-22-18-6-3-7-19(12-18)24-20-11-15(8-9-16(20)13-23-24)14-4-2-5-17(21)10-14;7-5-2-1-3-6(8)4-5/h6-13H,1-4H3;2-13H,21H2;1-4H,8H2.

What are the key properties of 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 827.60 g/mol, XLogP of 10.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157068285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).