iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine

C36H34IrN2O-2 — CID 156686801

About iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine

iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine (PubChem CID 156686801) has the molecular formula C36H34IrN2O-2 and a molecular weight of 702.90 g/mol. Its IUPAC name is iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
• PubChem CID: 156686801
• Molecular Formula: C36H34IrN2O-2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 703.23
• IUPAC Name: iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1[c-]c(-c2cc(C(C)C)ccn2)c2oc3ccccc3c2c1.Cc1ccc(-c2[c-]cc(C(C)C)cc2)nc1.[Ir]
• InChI: InChI=1S/C21H18NO.C15H16N.Ir/c1-13(2)15-8-9-22-19(12-15)18-11-14(3)10-17-16-6-4-5-7-20(16)23-21(17)18;1-11(2)13-5-7-14(8-6-13)15-9-4-12(3)10-16-15;/h4-10,12-13H,1-3H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: MLXBDVYHKODRSN-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	9.86
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 iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

The IUPAC name of iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine (CID 156686801) is iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine is Cc1[c-]c(-c2cc(C(C)C)ccn2)c2oc3ccccc3c2c1.Cc1ccc(-c2[c-]cc(C(C)C)cc2)nc1.[Ir].

What is the InChIKey of iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

The InChIKey is MLXBDVYHKODRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO.C15H16N.Ir/c1-13(2)15-8-9-22-19(12-15)18-11-14(3)10-17-16-6-4-5-7-20(16)23-21(17)18;1-11(2)13-5-7-14(8-6-13)15-9-4-12(3)10-16-15;/h4-10,12-13H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 702.90 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 156686801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).