[4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium

C41H44IrN4OSi-2 — CID 170531721

About [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium

[4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium (PubChem CID 170531721) has the molecular formula C41H44IrN4OSi-2 and a molecular weight of 831.15 g/mol. Its IUPAC name is [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium.

Molecular Properties

• Compound Name: [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium
• PubChem CID: 170531721
• Molecular Formula: C41H44IrN4OSi-2
• Molecular Weight: 831.15 g/mol
• Exact Mass: 831.31
• IUPAC Name: [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium
• SMILES: Cc1ccc2c(n1)oc1c[c-]c(-c3cc(C(C)(C)C)c([Si](C)(C)C)cn3)cc12.[2H]C([2H])(C(C)C)n1c(-c2[c-]cccc2)nc2ccccc21.[Ir]
• InChI: InChI=1S/C24H27N2OSi.C17H17N2.Ir/c1-15-8-10-17-18-12-16(9-11-21(18)27-23(17)26-15)20-13-19(24(2,3)4)22(14-25-20)28(5,6)7;1-13(2)12-19-16-11-7-6-10-15(16)18-17(19)14-8-4-3-5-9-14;/h8,10-14H,1-7H3;3-8,10-11,13H,12H2,1-2H3;/q2*-1;/i;12D2
• InChIKey: CYNLCSLHLOSKSE-KKSLKZBJSA-N
• XLogP: 10.15
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.15
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium?

The IUPAC name of [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium (CID 170531721) is [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium.

What is the SMILES notation for [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium?

The canonical SMILES for [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium is Cc1ccc2c(n1)oc1c[c-]c(-c3cc(C(C)(C)C)c([Si](C)(C)C)cn3)cc12.[2H]C([2H])(C(C)C)n1c(-c2[c-]cccc2)nc2ccccc21.[Ir].

What is the InChIKey of [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium?

The InChIKey is CYNLCSLHLOSKSE-KKSLKZBJSA-N. The full InChI is InChI=1S/C24H27N2OSi.C17H17N2.Ir/c1-15-8-10-17-18-12-16(9-11-21(18)27-23(17)26-15)20-13-19(24(2,3)4)22(14-25-20)28(5,6)7;1-13(2)12-19-16-11-7-6-10-15(16)18-17(19)14-8-4-3-5-9-14;/h8,10-14H,1-7H3;3-8,10-11,13H,12H2,1-2H3;/q2*-1;/i;12D2;.

What are the key properties of [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium?

[4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium has a molecular weight of 831.15 g/mol, XLogP of 10.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium is sourced from PubChem (CID 170531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).