iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane

C41H38GeIrN2S-2 — CID 169039112

About iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane

iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 169039112) has the molecular formula C41H38GeIrN2S-2 and a molecular weight of 858.68 g/mol. Its IUPAC name is iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 169039112
• Molecular Formula: C41H38GeIrN2S-2
• Molecular Weight: 858.68 g/mol
• Exact Mass: 860.18
• IUPAC Name: iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccccc2)cc2c1sc1c(-c3cc(C(C)C)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C27H22NS.C14H16GeN.Ir/c1-17(2)20-12-13-28-25(16-20)23-11-7-10-22-24-15-21(19-8-5-4-6-9-19)14-18(3)26(24)29-27(22)23;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
• InChIKey: XBLVBBBVMCHNGA-RNHVAZJGSA-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	858.68
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 iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 169039112) is iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccccc2)cc2c1sc1c(-c3cc(C(C)C)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is XBLVBBBVMCHNGA-RNHVAZJGSA-N. The full InChI is InChI=1S/C27H22NS.C14H16GeN.Ir/c1-17(2)20-12-13-28-25(16-20)23-11-7-10-22-24-15-21(19-8-5-4-6-9-19)14-18(3)26(24)29-27(22)23;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;;.

What are the key properties of iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane?

iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 858.68 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 iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 169039112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).