3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C45H45FIrN2OSi-2 — CID 162710596

About 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 162710596) has the molecular formula C45H45FIrN2OSi-2 and a molecular weight of 869.17 g/mol. Its IUPAC name is 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 162710596
• Molecular Formula: C45H45FIrN2OSi-2
• Molecular Weight: 869.17 g/mol
• Exact Mass: 869.29
• IUPAC Name: 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: Cc1c[c-]c(-c2cc3c(cn2)oc2ccccc23)cc1Cc1ccccc1.Cc1cc[c-]c(-c2cc(CC(C)(C)C)c([Si](C)(C)C)cn2)c1F.[Ir]
• InChI: InChI=1S/C25H18NO.C20H27FNSi.Ir/c1-17-11-12-19(14-20(17)13-18-7-3-2-4-8-18)23-15-22-21-9-5-6-10-24(21)27-25(22)16-26-23;1-14-9-8-10-16(19(14)21)17-11-15(12-20(2,3)4)18(13-22-17)23(5,6)7;/h2-11,14-16H,13H2,1H3;8-9,11,13H,12H2,1-7H3;/q2*-1
• InChIKey: IDHMWWKLDMEUCD-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.17
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 162710596) is 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is Cc1c[c-]c(-c2cc3c(cn2)oc2ccccc23)cc1Cc1ccccc1.Cc1cc[c-]c(-c2cc(CC(C)(C)C)c([Si](C)(C)C)cn2)c1F.[Ir].

What is the InChIKey of 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is IDHMWWKLDMEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C20H27FNSi.Ir/c1-17-11-12-19(14-20(17)13-18-7-3-2-4-8-18)23-15-22-21-9-5-6-10-24(21)27-25(22)16-26-23;1-14-9-8-10-16(19(14)21)17-11-15(12-20(2,3)4)18(13-22-17)23(5,6)7;/h2-11,14-16H,13H2,1H3;8-9,11,13H,12H2,1-7H3;/q2*-1;.

What are the key properties of 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 869.17 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 162710596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).