2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

C37H38GeIrN2S-2 — CID 165171354

About 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 165171354) has the molecular formula C37H38GeIrN2S-2 and a molecular weight of 811.64 g/mol. Its IUPAC name is 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• PubChem CID: 165171354
• Molecular Formula: C37H38GeIrN2S-2
• Molecular Weight: 811.64 g/mol
• Exact Mass: 813.19
• IUPAC Name: 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(C)C([2H])([2H])c1ccnc(-c2[c-]cc(C)c3c2sc2cccc(C)c23)c1.[Ir]
• InChI: InChI=1S/C22H20NS.C15H18GeN.Ir/c1-4-6-16-11-12-23-18(13-16)17-10-9-15(3)21-20-14(2)7-5-8-19(20)24-22(17)21;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h5,7-9,11-13H,4,6H2,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i4D2,6D2
• InChIKey: MKJRPPGKFOMLHN-PNAYBTLASA-N
• XLogP: 9.89
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.64
LogP ≤ 5	9.89
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-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The IUPAC name of 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 165171354) is 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(C)C([2H])([2H])c1ccnc(-c2[c-]cc(C)c3c2sc2cccc(C)c23)c1.[Ir].

What is the InChIKey of 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The InChIKey is MKJRPPGKFOMLHN-PNAYBTLASA-N. The full InChI is InChI=1S/C22H20NS.C15H18GeN.Ir/c1-4-6-16-11-12-23-18(13-16)17-10-9-15(3)21-20-14(2)7-5-8-19(20)24-22(17)21;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h5,7-9,11-13H,4,6H2,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i4D2,6D2;;.

What are the key properties of 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 811.64 g/mol, XLogP of 9.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-4-(1,1,2,2-tetradeuteriopropyl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165171354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).