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

C40H45IrN3OSi-2 — CID 155612078

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

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 155612078) 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;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 155612078
• 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;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2ncccc23)c1.[Ir]
• InChI: InChI=1S/C21H19N2O.C19H26NSi.Ir/c1-21(2,3)13-14-9-11-22-18(12-14)17-7-4-6-15-16-8-5-10-23-20(16)24-19(15)17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-6,8-12H,13H2,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: DXFODNFYFQRYHO-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.12
LogP ≤ 5	10.11
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;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 155612078) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

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

The canonical SMILES for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2ncccc23)c1.[Ir].

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

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

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

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 804.12 g/mol, XLogP of 10.11, 5 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;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 155612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).