1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine

C51H38F3IrN3O2-2 — CID 171426243

About 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine

1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine (PubChem CID 171426243) has the molecular formula C51H38F3IrN3O2-2 and a molecular weight of 974.10 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
• PubChem CID: 171426243
• Molecular Formula: C51H38F3IrN3O2-2
• Molecular Weight: 974.10 g/mol
• Exact Mass: 974.26
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c3cc(-c4ccccc4)oc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C40H30F3N2O2.C11H8N.Ir/c1-22(2)27-13-10-14-28(23(3)4)36(27)45-32-16-9-8-15-31(32)44-39(45)30-19-25-20-33(24-11-6-5-7-12-24)46-37(25)35-29-18-17-26(40(41,42)43)21-34(29)47-38(30)35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-18,20-23H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: UJVTYOKNBOIAIZ-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.10
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine (CID 171426243) is 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c3cc(-c4ccccc4)oc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?

The InChIKey is UJVTYOKNBOIAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F3N2O2.C11H8N.Ir/c1-22(2)27-13-10-14-28(23(3)4)36(27)45-32-16-9-8-15-31(32)44-39(45)30-19-25-20-33(24-11-6-5-7-12-24)46-37(25)35-29-18-17-26(40(41,42)43)21-34(29)47-38(30)35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-18,20-23H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?

1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine has a molecular weight of 974.10 g/mol, XLogP of 14.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 171426243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).