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

C45H39BIrN3O2 — CID 59800940

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

iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 59800940) has the molecular formula C45H39BIrN3O2 and a molecular weight of 856.86 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 59800940
• Molecular Formula: C45H39BIrN3O2
• Molecular Weight: 856.86 g/mol
• Exact Mass: 857.28
• IUPAC Name: iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine
• SMILES: CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C23H23BNO2.2C11H8N.Ir/c1-22(2)23(3,4)27-24(26-22)20-13-11-17(12-14-20)18-8-7-9-19(16-18)21-10-5-6-15-25-21;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-16H,1-4H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: JBIWQOJFXWVDIN-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.86
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine (CID 59800940) is iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine is CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is JBIWQOJFXWVDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BNO2.2C11H8N.Ir/c1-22(2)23(3,4)27-24(26-22)20-13-11-17(12-14-20)18-8-7-9-19(16-18)21-10-5-6-15-25-21;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-16H,1-4H3;2*1-6,8-9H;/q3*-1;+3.

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

iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 856.86 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 59800940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).