iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine

C43H40IrN2O-2 — CID 162710577

About iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine

iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine (PubChem CID 162710577) has the molecular formula C43H40IrN2O-2 and a molecular weight of 799.06 g/mol. Its IUPAC name is iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine.

Molecular Properties

• Compound Name: iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
• PubChem CID: 162710577
• Molecular Formula: C43H40IrN2O-2
• Molecular Weight: 799.06 g/mol
• Exact Mass: 799.32
• IUPAC Name: iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
• SMILES: CC(C)(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)C)c(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C26H20NO.C17H20N.Ir/c1-26(2,18-9-4-3-5-10-18)19-14-15-20-21-11-8-12-22(23-13-6-7-16-27-23)25(21)28-24(20)17-19;1-12(2)9-16-10-17(18-11-14(16)4)15-7-5-13(3)6-8-15;/h3-11,13-17H,1-2H3;5-7,10-12H,9H2,1-4H3;/q2*-1;/i;3D3,4D3
• InChIKey: YHEBXXKXEJLDHG-JYHFWFKJSA-N
• XLogP: 11.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.06
LogP ≤ 5	11.14
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;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

The IUPAC name of iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine (CID 162710577) is iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine.

What is the SMILES notation for iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

The canonical SMILES for iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine is CC(C)(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)C)c(C([2H])([2H])[2H])cn2)cc1.[Ir].

What is the InChIKey of iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

The InChIKey is YHEBXXKXEJLDHG-JYHFWFKJSA-N. The full InChI is InChI=1S/C26H20NO.C17H20N.Ir/c1-26(2,18-9-4-3-5-10-18)19-14-15-20-21-11-8-12-22(23-13-6-7-16-27-23)25(21)28-24(20)17-19;1-12(2)9-16-10-17(18-11-14(16)4)15-7-5-13(3)6-8-15;/h3-11,13-17H,1-2H3;5-7,10-12H,9H2,1-4H3;/q2*-1;/i;3D3,4D3;.

What are the key properties of iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine?

iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine has a molecular weight of 799.06 g/mol, XLogP of 11.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine is sourced from PubChem (CID 162710577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).