2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C66H74B3BrIr2N4O6-4 — CID 157161372

About 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157161372) has the molecular formula C66H74B3BrIr2N4O6-4 and a molecular weight of 1516.11 g/mol. Its IUPAC name is 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;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: 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157161372
• Molecular Formula: C66H74B3BrIr2N4O6-4
• Molecular Weight: 1516.11 g/mol
• Exact Mass: 1516.44
• IUPAC Name: 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)nc1.Cc1ccc(-c2[c-]ccc(Br)c2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir]
• InChI: InChI=1S/C18H21BNO2.C12H24B2O4.C12H9BrN.2C12H10N.2Ir/c1-13-9-10-16(20-12-13)14-7-6-8-15(11-14)19-21-17(2,3)18(4,5)22-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;/h6,8-12H,1-5H3;1-8H3;2,4-8H,1H3;2*2-5,7-9H,1H3;;/q-1;;3*-1
• InChIKey: QVOLTQZQOUOXFG-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.11
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;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 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157161372) is 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;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 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;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 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)nc1.Cc1ccc(-c2[c-]ccc(Br)c2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].

What is the InChIKey of 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is QVOLTQZQOUOXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BNO2.C12H24B2O4.C12H9BrN.2C12H10N.2Ir/c1-13-9-10-16(20-12-13)14-7-6-8-15(11-14)19-21-17(2,3)18(4,5)22-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;/h6,8-12H,1-5H3;1-8H3;2,4-8H,1H3;2*2-5,7-9H,1H3;;/q-1;;3*-1;;.

What are the key properties of 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;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 1516.11 g/mol, XLogP of 14.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;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 157161372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).