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

C40H45IrN3OSi-2 — CID 155611501

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

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 155611501) 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-pentan-3-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-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 155611501
• 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-pentan-3-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.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2ncccc23)c1.[Ir]
• InChI: InChI=1S/C21H19N2O.C19H26NSi.Ir/c1-3-14(4-2)15-10-12-22-19(13-15)18-8-5-7-16-17-9-6-11-23-21(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;/h5-7,9-14H,3-4H2,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: NJLREAQTAXZKLC-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.12
LogP ≤ 5	10.43
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-pentan-3-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-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 155611501) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-(4-pentan-3-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-pentan-3-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-pentan-3-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.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2ncccc23)c1.[Ir].

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

The InChIKey is NJLREAQTAXZKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O.C19H26NSi.Ir/c1-3-14(4-2)15-10-12-22-19(13-15)18-8-5-7-16-17-9-6-11-23-21(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;/h5-7,9-14H,3-4H2,1-2H3;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-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 804.12 g/mol, XLogP of 10.43, 7 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-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 155611501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).