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

C45H46B2IrN3O4 — CID 59800908

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

iridium(3+);2-phenylpyridine;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) (PubChem CID 59800908) has the molecular formula C45H46B2IrN3O4 and a molecular weight of 906.72 g/mol. Its IUPAC name is iridium(3+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)
• PubChem CID: 59800908
• Molecular Formula: C45H46B2IrN3O4
• Molecular Weight: 906.72 g/mol
• Exact Mass: 907.33
• IUPAC Name: iridium(3+);2-phenylpyridine;bis(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.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C17H19BNO2.C11H8N.Ir/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-7,9-12H,1-4H3;1-6,8-9H;/q3*-1;+3
• InChIKey: LHYJLABEFVGLOW-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.72
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) (CID 59800908) is iridium(3+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(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.[Ir+3].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is LHYJLABEFVGLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19BNO2.C11H8N.Ir/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-7,9-12H,1-4H3;1-6,8-9H;/q3*-1;+3.

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

iridium(3+);2-phenylpyridine;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) has a molecular weight of 906.72 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenylpyridine;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 59800908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).