[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide

C54H49FIrN4O2Si-2 — CID 176752113

About [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide

[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide (PubChem CID 176752113) has the molecular formula C54H49FIrN4O2Si-2 and a molecular weight of 1031.35 g/mol. Its IUPAC name is [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide.

Molecular Properties

• Compound Name: [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide
• PubChem CID: 176752113
• Molecular Formula: C54H49FIrN4O2Si-2
• Molecular Weight: 1031.35 g/mol
• Exact Mass: 1031.36
• IUPAC Name: [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1nc2cc3c(cc2o1)oc1c(-c2nc4cccc(C([2H])([2H])[2H])c4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)[c-]ccc13.[Ir]
• InChI: InChI=1S/C40H34N3O2.C14H15FNSi.Ir/c1-22(2)30-18-27(26-13-8-7-9-14-26)19-31(23(3)4)38(30)43-37-24(5)12-10-17-33(37)42-40(43)29-16-11-15-28-32-20-34-36(44-25(6)41-34)21-35(32)45-39(28)29;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h7-15,17-23H,1-6H3;4,6-10H,1-3H3;/q2*-1;/i5D3,6D3
• InChIKey: PHGBBLQONGAKMH-NWXAPCBASA-N
• XLogP: 14.29
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.35
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide?

The IUPAC name of [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide (CID 176752113) is [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide.

What is the SMILES notation for [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide?

The canonical SMILES for [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide is C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1nc2cc3c(cc2o1)oc1c(-c2nc4cccc(C([2H])([2H])[2H])c4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)[c-]ccc13.[Ir].

What is the InChIKey of [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide?

The InChIKey is PHGBBLQONGAKMH-NWXAPCBASA-N. The full InChI is InChI=1S/C40H34N3O2.C14H15FNSi.Ir/c1-22(2)30-18-27(26-13-8-7-9-14-26)19-31(23(3)4)38(30)43-37-24(5)12-10-17-33(37)42-40(43)29-16-11-15-28-32-20-34-36(44-25(6)41-34)21-35(32)45-39(28)29;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h7-15,17-23H,1-6H3;4,6-10H,1-3H3;/q2*-1;/i5D3,6D3;;.

What are the key properties of [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide?

[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide has a molecular weight of 1031.35 g/mol, XLogP of 14.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide is sourced from PubChem (CID 176752113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).