5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine

C46H44IrN2O-2 — CID 166051734

About 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine

5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine (PubChem CID 166051734) has the molecular formula C46H44IrN2O-2 and a molecular weight of 833.09 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine.

Molecular Properties

• Compound Name: 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
• PubChem CID: 166051734
• Molecular Formula: C46H44IrN2O-2
• Molecular Weight: 833.09 g/mol
• Exact Mass: 833.31
• IUPAC Name: 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
• SMILES: CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC1(C)CCC(C)(C)c2cc(-c3ccc4c(c3)oc3c(-c5ccccn5)[c-]ccc34)ccc21.[Ir]
• InChI: InChI=1S/C31H28NO.C15H16N.Ir/c1-30(2)15-16-31(3,4)26-18-20(12-14-25(26)30)21-11-13-22-23-8-7-9-24(27-10-5-6-17-32-27)29(23)33-28(22)19-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-8,10-14,17-19H,15-16H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: PGOOBHMHWWITKW-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.09
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

The IUPAC name of 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine (CID 166051734) is 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine.

What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

The canonical SMILES for 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC1(C)CCC(C)(C)c2cc(-c3ccc4c(c3)oc3c(-c5ccccn5)[c-]ccc34)ccc21.[Ir].

What is the InChIKey of 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

The InChIKey is PGOOBHMHWWITKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO.C15H16N.Ir/c1-30(2)15-16-31(3,4)26-18-20(12-14-25(26)30)21-11-13-22-23-8-7-9-24(27-10-5-6-17-32-27)29(23)33-28(22)19-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-8,10-14,17-19H,15-16H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine has a molecular weight of 833.09 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine is sourced from PubChem (CID 166051734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).