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

C44H53IrN3OSi-2 — CID 155612635

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

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 155612635) has the molecular formula C44H53IrN3OSi-2 and a molecular weight of 860.23 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 155612635
• Molecular Formula: C44H53IrN3OSi-2
• Molecular Weight: 860.23 g/mol
• Exact Mass: 860.36
• IUPAC Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)(C)Cc1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3cc(CC(C)C)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C23H34NSi.C21H19N2O.Ir/c1-22(2,3)15-18-14-20(24-16-21(18)25(7,8)9)17-11-10-12-19(13-17)23(4,5)6;1-13(2)11-15-9-10-22-19(12-15)18-6-4-5-16-17-8-7-14(3)23-21(17)24-20(16)18;/h10,12-14,16H,15H2,1-9H3;4-5,7-10,12-13H,11H2,1-3H3;/q2*-1
• InChIKey: YUTIUMVDIPAULA-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.23
LogP ≤ 5	11.33
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-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 155612635) is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)(C)Cc1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3cc(CC(C)C)ccn3)[c-]ccc12.[Ir].

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

The InChIKey is YUTIUMVDIPAULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NSi.C21H19N2O.Ir/c1-22(2,3)15-18-14-20(24-16-21(18)25(7,8)9)17-11-10-12-19(13-17)23(4,5)6;1-13(2)11-15-9-10-22-19(12-15)18-6-4-5-16-17-8-7-14(3)23-21(17)24-20(16)18;/h10,12-14,16H,15H2,1-9H3;4-5,7-10,12-13H,11H2,1-3H3;/q2*-1;.

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

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 860.23 g/mol, XLogP of 11.33, 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-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 155612635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).