iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)

C51H57B3IrN3O6 — CID 59800921

About iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)

iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) (PubChem CID 59800921) has the molecular formula C51H57B3IrN3O6 and a molecular weight of 1032.68 g/mol. Its IUPAC name is iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine).

Molecular Properties

• Compound Name: iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)
• PubChem CID: 59800921
• Molecular Formula: C51H57B3IrN3O6
• Molecular Weight: 1032.68 g/mol
• Exact Mass: 1033.42
• IUPAC Name: iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)
• SMILES: CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/3C17H19BNO2.Ir/c3*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;/h3*5-7,9-12H,1-4H3;/q3*-1;+3
• InChIKey: QMWDOXHEGNHHCH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.68
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

The IUPAC name of iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) (CID 59800921) is iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine).

What is the SMILES notation for iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

The canonical SMILES for iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) is CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.[Ir+3].

What is the InChIKey of iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

The InChIKey is QMWDOXHEGNHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H19BNO2.Ir/c3*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;/h3*5-7,9-12H,1-4H3;/q3*-1;+3.

What are the key properties of iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) has a molecular weight of 1032.68 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 59800921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).