2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C53H48FIrN3OSi-2 — CID 176590459

About 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 176590459) has the molecular formula C53H48FIrN3OSi-2 and a molecular weight of 982.29 g/mol. Its IUPAC name is 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 176590459
• Molecular Formula: C53H48FIrN3OSi-2
• Molecular Weight: 982.29 g/mol
• Exact Mass: 982.32
• IUPAC Name: 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc(-c3oc4ccccc4c3F)c2)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C39H32FN2O.C14H16NSi.Ir/c1-24(2)31-22-29(26-13-6-5-7-14-26)23-32(25(3)4)37(31)42-34-19-10-9-18-33(34)41-39(42)28-16-12-15-27(21-28)38-36(40)30-17-8-11-20-35(30)43-38;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-15,17-25H,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: QNWBMLWNHRYMDI-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.29
LogP ≤ 5	14.05
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 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 176590459) is 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc(-c3oc4ccccc4c3F)c2)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is QNWBMLWNHRYMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN2O.C14H16NSi.Ir/c1-24(2)31-22-29(26-13-6-5-7-14-26)23-32(25(3)4)37(31)42-34-19-10-9-18-33(34)41-39(42)28-16-12-15-27(21-28)38-36(40)30-17-8-11-20-35(30)43-38;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-15,17-25H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 982.29 g/mol, XLogP of 14.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 176590459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).