4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C34H32GeIrN2S-2 — CID 171730757

About 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 171730757) has the molecular formula C34H32GeIrN2S-2 and a molecular weight of 774.59 g/mol. Its IUPAC name is 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 171730757
• Molecular Formula: C34H32GeIrN2S-2
• Molecular Weight: 774.59 g/mol
• Exact Mass: 776.17
• IUPAC Name: 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2c(C([2H])([2H])[2H])cccc23)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C20H16NS.C14H16GeN.Ir/c1-12-6-4-7-15-16-8-5-9-17(20(16)22-19(12)15)18-10-13(2)14(3)11-21-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-8,10-11H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3
• InChIKey: VFCXJLCYNWPHBJ-VIVYLVLJSA-N
• XLogP: 8.93
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.59
LogP ≤ 5	8.93
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 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 171730757) is 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

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

The canonical SMILES for 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2c(C([2H])([2H])[2H])cccc23)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is VFCXJLCYNWPHBJ-VIVYLVLJSA-N. The full InChI is InChI=1S/C20H16NS.C14H16GeN.Ir/c1-12-6-4-7-15-16-8-5-9-17(20(16)22-19(12)15)18-10-13(2)14(3)11-21-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-8,10-11H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3;;.

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

4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 774.59 g/mol, XLogP of 8.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 171730757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).