[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C39H43IrN3OSi-2 — CID 162776747

About [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 162776747) has the molecular formula C39H43IrN3OSi-2 and a molecular weight of 790.10 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 162776747
• Molecular Formula: C39H43IrN3OSi-2
• Molecular Weight: 790.10 g/mol
• Exact Mass: 790.28
• IUPAC Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)Cc1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C22H32NSi.C17H11N2O.Ir/c1-16(2)12-18-14-20(23-15-21(18)24(6,7)8)17-10-9-11-19(13-17)22(3,4)5;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h9,11,13-16H,12H2,1-8H3;2-5,7-10H,1H3;/q2*-1
• InChIKey: IEOUCRKQKYAQNM-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.10
LogP ≤ 5	9.74
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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 162776747) is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)Cc1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[Ir].

What is the InChIKey of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is IEOUCRKQKYAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NSi.C17H11N2O.Ir/c1-16(2)12-18-14-20(23-15-21(18)24(6,7)8)17-10-9-11-19(13-17)22(3,4)5;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h9,11,13-16H,12H2,1-8H3;2-5,7-10H,1H3;/q2*-1;.

What are the key properties of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 790.10 g/mol, XLogP of 9.74, 5 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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 162776747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).