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

C41H39BIrN3O2 — CID 59800901

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

iridium(3+);bis(2-methyl-6-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 59800901) has the molecular formula C41H39BIrN3O2 and a molecular weight of 808.81 g/mol. Its IUPAC name is iridium(3+);bis(2-methyl-6-phenylpyridine);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+);bis(2-methyl-6-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
• PubChem CID: 59800901
• Molecular Formula: C41H39BIrN3O2
• Molecular Weight: 808.81 g/mol
• Exact Mass: 809.28
• IUPAC Name: iridium(3+);bis(2-methyl-6-phenylpyridine);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.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3]
• InChI: InChI=1S/C17H19BNO2.2C12H10N.Ir/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h5-7,9-12H,1-4H3;2*2-7,9H,1H3;/q3*-1;+3
• InChIKey: SBPMUUZIUYRZET-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.81
LogP ≤ 5	8.56
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-methyl-6-phenylpyridine);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+);bis(2-methyl-6-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 59800901) is iridium(3+);bis(2-methyl-6-phenylpyridine);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+);bis(2-methyl-6-phenylpyridine);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+);bis(2-methyl-6-phenylpyridine);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.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].

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

The InChIKey is SBPMUUZIUYRZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BNO2.2C12H10N.Ir/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h5-7,9-12H,1-4H3;2*2-7,9H,1H3;/q3*-1;+3.

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

iridium(3+);bis(2-methyl-6-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 808.81 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(2-methyl-6-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 59800901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).