2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine

C44H39IrN3S-2 — CID 176784462

About 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine

2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 176784462) has the molecular formula C44H39IrN3S-2 and a molecular weight of 840.14 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
• PubChem CID: 176784462
• Molecular Formula: C44H39IrN3S-2
• Molecular Weight: 840.14 g/mol
• Exact Mass: 840.29
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C31H27N2S.C13H12N.Ir/c1-19(2)21-12-9-13-22(20(3)4)29(21)33-27-17-7-6-16-26(27)32-31(33)25-15-10-14-24-23-11-5-8-18-28(23)34-30(24)25;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h5-14,16-20H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: UVNAPOBUWMVKRH-RUHQGNAASA-N
• XLogP: 12.27
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.14
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (CID 176784462) is 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

The InChIKey is UVNAPOBUWMVKRH-RUHQGNAASA-N. The full InChI is InChI=1S/C31H27N2S.C13H12N.Ir/c1-19(2)21-12-9-13-22(20(3)4)29(21)33-27-17-7-6-16-26(27)32-31(33)25-15-10-14-24-23-11-5-8-18-28(23)34-30(24)25;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h5-14,16-20H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 840.14 g/mol, XLogP of 12.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 176784462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).