5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H58B3BrIr2N2O6-2 — CID 157149259

About 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 157149259) has the molecular formula C52H58B3BrIr2N2O6-2 and a molecular weight of 1303.82 g/mol. Its IUPAC name is 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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: 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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: 157149259
• Molecular Formula: C52H58B3BrIr2N2O6-2
• Molecular Weight: 1303.82 g/mol
• Exact Mass: 1304.30
• IUPAC Name: 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2[c-]cc(-c3ccccc3)cc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3[c-]cc(-c4ccccc4)cc3)nc2)OC1(C)C.[Ir].[Ir]
• InChI: InChI=1S/C23H23BNO2.C17H11BrN.C12H24B2O4.2Ir/c1-22(2)23(3,4)27-24(26-22)20-14-15-21(25-16-20)19-12-10-18(11-13-19)17-8-6-5-7-9-17;18-16-10-11-17(19-12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-12,14-16H,1-4H3;1-8,10-12H;1-8H3;;/q2*-1
• InChIKey: BKYYFZTZXNKVMB-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.82
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157149259) is 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2[c-]cc(-c3ccccc3)cc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3[c-]cc(-c4ccccc4)cc3)nc2)OC1(C)C.[Ir].[Ir].

What is the InChIKey of 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 BKYYFZTZXNKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BNO2.C17H11BrN.C12H24B2O4.2Ir/c1-22(2)23(3,4)27-24(26-22)20-14-15-21(25-16-20)19-12-10-18(11-13-19)17-8-6-5-7-9-17;18-16-10-11-17(19-12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-12,14-16H,1-4H3;1-8,10-12H;1-8H3;;/q2*-1;;;.

What are the key properties of 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 1303.82 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(iridium);2-(4-phenylbenzene-6-id-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 157149259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).