2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine

C44H34IrN2S-2 — CID 162709310

About 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine

2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162709310) has the molecular formula C44H34IrN2S-2 and a molecular weight of 818.07 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 162709310
• Molecular Formula: C44H34IrN2S-2
• Molecular Weight: 818.07 g/mol
• Exact Mass: 818.23
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)(c1ccccc1)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C26H20NS.C18H14N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-23(27-17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-14-13-19-18(16-10-6-3-7-11-16)12-17(14)15-8-4-2-5-9-15;/h3-12,14-17H,1-2H3;2-10,12-13H,1H3;/q2*-1;/i;1D3
• InChIKey: OYXOAFCFLUYHDT-ICMJTWPQSA-N
• XLogP: 11.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.07
LogP ≤ 5	11.76
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 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine (CID 162709310) is 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)(c1ccccc1)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is OYXOAFCFLUYHDT-ICMJTWPQSA-N. The full InChI is InChI=1S/C26H20NS.C18H14N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-23(27-17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-14-13-19-18(16-10-6-3-7-11-16)12-17(14)15-8-4-2-5-9-15;/h3-12,14-17H,1-2H3;2-10,12-13H,1H3;/q2*-1;/i;1D3;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?

2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 818.07 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162709310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).