5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C95H113B3Br2N16O9 — CID 162248269

About 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162248269) has the molecular formula C95H113B3Br2N16O9 and a molecular weight of 1815.30 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;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: 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162248269
• Molecular Formula: C95H113B3Br2N16O9
• Molecular Weight: 1815.30 g/mol
• Exact Mass: 1812.75
• IUPAC Name: 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cnc2c(c1)CCN2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc5c(c4)CCN5)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(-c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1
• InChI: InChI=1S/C28H28N6O.C27H33BN4O3.C21H21BrN4O.C12H24B2O4.C7H7BrN2/c1-28(2,3)34-25-8-6-18(20-14-19-10-12-29-26(19)30-17-20)15-23(25)32-27(34)22-16-21(35-4)7-9-24(22)33-13-5-11-31-33;1-25(2,3)32-23-12-10-18(28-34-26(4,5)27(6,7)35-28)16-21(23)30-24(32)20-17-19(33-8)11-13-22(20)31-15-9-14-29-31;1-21(2,3)26-19-8-6-14(22)12-17(19)24-20(26)16-13-15(27-4)7-9-18(16)25-11-5-10-23-25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-3-5-1-2-9-7(5)10-4-6/h5-9,11,13-17H,10,12H2,1-4H3,(H,29,30);9-17H,1-8H3;5-13H,1-4H3;1-8H3;3-4H,1-2H2,(H,9,10)
• InChIKey: ZXQFTQJBZBYYDN-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 239.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.30
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	2
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 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;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 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162248269) is 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;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 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;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 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc2c(c1)CCN2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc5c(c4)CCN5)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(-c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1.

What is the InChIKey of 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ZXQFTQJBZBYYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O.C27H33BN4O3.C21H21BrN4O.C12H24B2O4.C7H7BrN2/c1-28(2,3)34-25-8-6-18(20-14-19-10-12-29-26(19)30-17-20)15-23(25)32-27(34)22-16-21(35-4)7-9-24(22)33-13-5-11-31-33;1-25(2,3)32-23-12-10-18(28-34-26(4,5)27(6,7)35-28)16-21(23)30-24(32)20-17-19(33-8)11-13-22(20)31-15-9-14-29-31;1-21(2,3)26-19-8-6-14(22)12-17(19)24-20(26)16-13-15(27-4)7-9-18(16)25-11-5-10-23-25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-3-5-1-2-9-7(5)10-4-6/h5-9,11,13-17H,10,12H2,1-4H3,(H,29,30);9-17H,1-8H3;5-13H,1-4H3;1-8H3;3-4H,1-2H2,(H,9,10).

What are the key properties of 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;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 1815.30 g/mol, XLogP of 20.11, 12 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-tert-butyl-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;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 162248269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).