4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C41H38GeIrN2S-2 — CID 166575536

About 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 166575536) has the molecular formula C41H38GeIrN2S-2 and a molecular weight of 859.69 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 166575536
• Molecular Formula: C41H38GeIrN2S-2
• Molecular Weight: 859.69 g/mol
• Exact Mass: 861.19
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)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-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C([2H])(C)C.[Ir]
• InChI: InChI=1S/C27H22NS.C14H16GeN.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-11-7-10-22-21-13-12-20(14-26(21)29-27(22)23)19-8-5-4-6-9-19;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-10,12-17H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,17D
• InChIKey: JEOKKCUFVZLORR-OGIROLJFSA-N
• XLogP: 11.11
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.69
LogP ≤ 5	11.11
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-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 166575536) is 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)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-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C([2H])(C)C.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is JEOKKCUFVZLORR-OGIROLJFSA-N. The full InChI is InChI=1S/C27H22NS.C14H16GeN.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-11-7-10-22-21-13-12-20(14-26(21)29-27(22)23)19-8-5-4-6-9-19;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-10,12-17H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 859.69 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166575536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).