5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid

C64H48BBr2IN8O6 — CID 159707337

About 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid

5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid (PubChem CID 159707337) has the molecular formula C64H48BBr2IN8O6 and a molecular weight of 1322.66 g/mol. Its IUPAC name is 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid
• PubChem CID: 159707337
• Molecular Formula: C64H48BBr2IN8O6
• Molecular Weight: 1322.66 g/mol
• Exact Mass: 1320.12
• IUPAC Name: 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid
• SMILES: Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)ccn1.Cc1cc(B(O)O)ccn1.O=[N+]([O-])c1cc2c(cc1Br)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H23BrN4O2.C26H17BrIN3O2.C6H8BNO2/c1-22-19-23(17-18-34-22)31-27-20-28(33)30(37(38)39)21-29(27)36(35-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;27-22-16-21-23(17-24(22)31(32)33)30(29-25(21)28)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-5-4-6(7(9)10)2-3-8-5/h2-21H,1H3;1-17H;2-4,9-10H,1H3
• InChIKey: MYJOTKSQBGRLBC-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 188.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.66
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid?

The IUPAC name of 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid (CID 159707337) is 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid.

What is the SMILES notation for 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid?

The canonical SMILES for 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)ccn1.Cc1cc(B(O)O)ccn1.O=[N+]([O-])c1cc2c(cc1Br)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid?

The InChIKey is MYJOTKSQBGRLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrN4O2.C26H17BrIN3O2.C6H8BNO2/c1-22-19-23(17-18-34-22)31-27-20-28(33)30(37(38)39)21-29(27)36(35-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;27-22-16-21-23(17-24(22)31(32)33)30(29-25(21)28)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-5-4-6(7(9)10)2-3-8-5/h2-21H,1H3;1-17H;2-4,9-10H,1H3.

What are the key properties of 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid?

5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid has a molecular weight of 1322.66 g/mol, XLogP of 14.14, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;(2-methyl-4-pyridinyl)boronic acid is sourced from PubChem (CID 159707337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).