[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C40H45IrN3OSi-2 — CID 155612517

About [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 155612517) has the molecular formula C40H45IrN3OSi-2 and a molecular weight of 804.12 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 155612517
• Molecular Formula: C40H45IrN3OSi-2
• Molecular Weight: 804.12 g/mol
• Exact Mass: 804.30
• IUPAC Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)C(C)c1ccnc(-c2[c-]ccc3c2oc2ncccc23)c1.[Ir]
• InChI: InChI=1S/C21H19N2O.C19H26NSi.Ir/c1-13(2)14(3)15-9-11-22-19(12-15)18-7-4-6-16-17-8-5-10-23-21(17)24-20(16)18;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-6,8-14H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: MILOJNUTESZIDK-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.12
LogP ≤ 5	10.28
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 [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 155612517) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)C(C)c1ccnc(-c2[c-]ccc3c2oc2ncccc23)c1.[Ir].

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

The InChIKey is MILOJNUTESZIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O.C19H26NSi.Ir/c1-13(2)14(3)15-9-11-22-19(12-15)18-7-4-6-16-17-8-5-10-23-21(17)24-20(16)18;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-6,8-14H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1;.

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

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 804.12 g/mol, XLogP of 10.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 155612517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).