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

C57H54B2IrN3O4 — CID 59800871

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

iridium(3+);2-phenylpyridine;bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) (PubChem CID 59800871) has the molecular formula C57H54B2IrN3O4 and a molecular weight of 1058.92 g/mol. Its IUPAC name is iridium(3+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)
• PubChem CID: 59800871
• Molecular Formula: C57H54B2IrN3O4
• Molecular Weight: 1058.92 g/mol
• Exact Mass: 1059.39
• IUPAC Name: iridium(3+);2-phenylpyridine;bis(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.CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C23H23BNO2.C11H8N.Ir/c2*1-22(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-8,10-16H,1-4H3;1-6,8-9H;/q3*-1;+3
• InChIKey: PFBSKAPYQAPIGR-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.92
LogP ≤ 5	11.58
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)?

The IUPAC name of iridium(3+);2-phenylpyridine;bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) (CID 59800871) is iridium(3+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(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+);2-phenylpyridine;bis(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.CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is PFBSKAPYQAPIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23BNO2.C11H8N.Ir/c2*1-22(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-8,10-16H,1-4H3;1-6,8-9H;/q3*-1;+3.

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

iridium(3+);2-phenylpyridine;bis(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 1058.92 g/mol, XLogP of 11.58, 7 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 59800871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).