1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid

C111H111BBr2Ir2N16O2-8 — CID 162068441

About 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid

1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid (PubChem CID 162068441) has the molecular formula C111H111BBr2Ir2N16O2-8 and a molecular weight of 2256.27 g/mol. Its IUPAC name is 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid.

Molecular Properties

• Compound Name: 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid
• PubChem CID: 162068441
• Molecular Formula: C111H111BBr2Ir2N16O2-8
• Molecular Weight: 2256.27 g/mol
• Exact Mass: 2254.68
• IUPAC Name: 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid
• SMILES: CC(C)(C)c1cnc2c(n1)N(c1[c-]ccc(Br)c1)[CH-]N2c1ccccc1.CC(C)(C)c1cnc2c(n1)N(c1ccccc1)[CH-]N2c1[c-]ccc(Br)c1.CC(C)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nc(C(C)(C)C)cnc32)c1.CC(C)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3ncc(C(C)(C)C)nc32)c1.CC(C)c1ccccc1B(O)O.[Ir].[Ir]
• InChI: InChI=1S/2C30H30N4.2C21H19BrN4.C9H13BO2.2Ir/c1-21(2)25-16-9-10-17-26(25)22-12-11-15-24(18-22)34-20-33(23-13-7-6-8-14-23)29-28(34)31-19-27(32-29)30(3,4)5;1-21(2)25-16-9-10-17-26(25)22-12-11-15-24(18-22)34-20-33(23-13-7-6-8-14-23)28-29(34)32-27(19-31-28)30(3,4)5;1-21(2,3)18-13-23-19-20(24-18)25(16-9-5-4-6-10-16)14-26(19)17-11-7-8-15(22)12-17;1-21(2,3)18-13-23-19-20(24-18)26(17-11-7-8-15(22)12-17)14-25(19)16-9-5-4-6-10-16;1-7(2)8-5-3-4-6-9(8)10(11)12;;/h2*6-14,16-21H,1-5H3;2*4-10,12-14H,1-3H3;3-7,11-12H,1-2H3;;/q4*-2
• InChIKey: ZUCADGXUPMNZKK-UHFFFAOYSA-N
• XLogP: 27.52
• TPSA: 169.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.27
LogP ≤ 5	27.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid?

The IUPAC name of 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid (CID 162068441) is 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid.

What is the SMILES notation for 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid?

The canonical SMILES for 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid is CC(C)(C)c1cnc2c(n1)N(c1[c-]ccc(Br)c1)[CH-]N2c1ccccc1.CC(C)(C)c1cnc2c(n1)N(c1ccccc1)[CH-]N2c1[c-]ccc(Br)c1.CC(C)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nc(C(C)(C)C)cnc32)c1.CC(C)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3ncc(C(C)(C)C)nc32)c1.CC(C)c1ccccc1B(O)O.[Ir].[Ir].

What is the InChIKey of 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid?

The InChIKey is ZUCADGXUPMNZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30N4.2C21H19BrN4.C9H13BO2.2Ir/c1-21(2)25-16-9-10-17-26(25)22-12-11-15-24(18-22)34-20-33(23-13-7-6-8-14-23)29-28(34)31-19-27(32-29)30(3,4)5;1-21(2)25-16-9-10-17-26(25)22-12-11-15-24(18-22)34-20-33(23-13-7-6-8-14-23)28-29(34)32-27(19-31-28)30(3,4)5;1-21(2,3)18-13-23-19-20(24-18)25(16-9-5-4-6-10-16)14-26(19)17-11-7-8-15(22)12-17;1-21(2,3)18-13-23-19-20(24-18)26(17-11-7-8-15(22)12-17)14-25(19)16-9-5-4-6-10-16;1-7(2)8-5-3-4-6-9(8)10(11)12;;/h2*6-14,16-21H,1-5H3;2*4-10,12-14H,1-3H3;3-7,11-12H,1-2H3;;/q4*-2;;;.

What are the key properties of 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid?

1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid has a molecular weight of 2256.27 g/mol, XLogP of 27.52, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-bromobenzene-6-id-1-yl)-5-tert-butyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-1-phenyl-3-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;5-tert-butyl-3-phenyl-1-[3-(2-propan-2-ylphenyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(iridium);(2-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 162068441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).