[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium

C44H49IrN3OSi-2 — CID 156659729

About [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium (PubChem CID 156659729) has the molecular formula C44H49IrN3OSi-2 and a molecular weight of 858.21 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium.

Molecular Properties

• Compound Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium
• PubChem CID: 156659729
• Molecular Formula: C44H49IrN3OSi-2
• Molecular Weight: 858.21 g/mol
• Exact Mass: 858.34
• IUPAC Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium
• SMILES: CC(C)n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C)C(C)C.[Ir]
• InChI: InChI=1S/C22H17N2O.C22H32NSi.Ir/c1-14(2)24-19-12-5-4-11-18(19)23-22(24)17-10-7-9-16-15-8-3-6-13-20(15)25-21(16)17;1-16(2)12-18-14-20(23-15-21(18)24(6,7)8)17-10-9-11-19(13-17)22(3,4)5;/h3-9,11-14H,1-2H3;9,11,13-16H,12H2,1-8H3;/q2*-1;/i;12D2
• InChIKey: HLPGARZYZBGMMI-KKSLKZBJSA-N
• XLogP: 11.57
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.21
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium?

The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium (CID 156659729) is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium.

What is the SMILES notation for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium?

The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium is CC(C)n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C)C(C)C.[Ir].

What is the InChIKey of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium?

The InChIKey is HLPGARZYZBGMMI-KKSLKZBJSA-N. The full InChI is InChI=1S/C22H17N2O.C22H32NSi.Ir/c1-14(2)24-19-12-5-4-11-18(19)23-22(24)17-10-7-9-16-15-8-3-6-13-20(15)25-21(16)17;1-16(2)12-18-14-20(23-15-21(18)24(6,7)8)17-10-9-11-19(13-17)22(3,4)5;/h3-9,11-14H,1-2H3;9,11,13-16H,12H2,1-8H3;/q2*-1;/i;12D2;.

What are the key properties of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium?

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium has a molecular weight of 858.21 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium is sourced from PubChem (CID 156659729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).