5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C67H60BBr2IN10O6 — CID 160859990

About 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160859990) has the molecular formula C67H60BBr2IN10O6 and a molecular weight of 1398.80 g/mol. Its IUPAC name is 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160859990
• Molecular Formula: C67H60BBr2IN10O6
• Molecular Weight: 1398.80 g/mol
• Exact Mass: 1396.22
• IUPAC Name: 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.Cn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1cc2c(cc1Br)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H22BrN5O2.C26H17BrIN3O2.C10H17BN2O2.CH4/c1-34-20-21(19-32-34)29-25-17-26(31)28(36(37)38)18-27(25)35(33-29)30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;/h2-20H,1H3;1-17H;6-7H,1-5H3;1H4
• InChIKey: SKIWTQWOTYCOIU-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 176.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.80
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160859990) is 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.Cn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.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-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is SKIWTQWOTYCOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrN5O2.C26H17BrIN3O2.C10H17BN2O2.CH4/c1-34-20-21(19-32-34)29-25-17-26(31)28(36(37)38)18-27(25)35(33-29)30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;/h2-20H,1H3;1-17H;6-7H,1-5H3;1H4.

What are the key properties of 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1398.80 g/mol, XLogP of 15.45, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160859990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).