2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid

C42H41IrN4O2 — CID 170514354

About 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid

2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid (PubChem CID 170514354) has the molecular formula C42H41IrN4O2 and a molecular weight of 826.03 g/mol. Its IUPAC name is 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid
• PubChem CID: 170514354
• Molecular Formula: C42H41IrN4O2
• Molecular Weight: 826.03 g/mol
• Exact Mass: 826.29
• IUPAC Name: 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid
• SMILES: CN1C=CN([C@@]2(c3cccc(-c4[c-]cccc4)n3)c3[c-]ccc(C(C)(C)C)c3-c3cc(C(C)(C)C)ccc32)[CH-]1.O=C(O)c1ccccn1.[Ir+3]
• InChI: InChI=1S/C36H36N3.C6H5NO2.Ir/c1-34(2,3)26-19-20-28-27(23-26)33-29(35(4,5)6)15-11-16-30(33)36(28,39-22-21-38(7)24-39)32-18-12-17-31(37-32)25-13-9-8-10-14-25;8-6(9)5-3-1-2-4-7-5;/h8-13,15,17-24H,1-7H3;1-4H,(H,8,9);/q-3;;+3/t36-;;/m1../s1
• InChIKey: MYWRNCIJXKKEIW-GLQAAZLXSA-N
• XLogP: 8.83
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.03
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid?

The IUPAC name of 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid (CID 170514354) is 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid?

The canonical SMILES for 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid is CN1C=CN([C@@]2(c3cccc(-c4[c-]cccc4)n3)c3[c-]ccc(C(C)(C)C)c3-c3cc(C(C)(C)C)ccc32)[CH-]1.O=C(O)c1ccccn1.[Ir+3].

What is the InChIKey of 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid?

The InChIKey is MYWRNCIJXKKEIW-GLQAAZLXSA-N. The full InChI is InChI=1S/C36H36N3.C6H5NO2.Ir/c1-34(2,3)26-19-20-28-27(23-26)33-29(35(4,5)6)15-11-16-30(33)36(28,39-22-21-38(7)24-39)32-18-12-17-31(37-32)25-13-9-8-10-14-25;8-6(9)5-3-1-2-4-7-5;/h8-13,15,17-24H,1-7H3;1-4H,(H,8,9);/q-3;;+3/t36-;;/m1../s1.

What are the key properties of 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid?

2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid has a molecular weight of 826.03 g/mol, XLogP of 8.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid is sourced from PubChem (CID 170514354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).