2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine

C68H58IrN5O-3 — CID 171438361

About 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine (PubChem CID 171438361) has the molecular formula C68H58IrN5O-3 and a molecular weight of 1153.46 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine
• PubChem CID: 171438361
• Molecular Formula: C68H58IrN5O-3
• Molecular Weight: 1153.46 g/mol
• Exact Mass: 1153.43
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.C[n+]1[c-]n(-c2[c-]cc(CCc3cccc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)cc1.[Ir]
• InChI: InChI=1S/C37H31N2O.C31H27N3.Ir/c1-23(2)30-21-26(25-13-6-5-7-14-25)22-31(24(3)4)35(30)39-33-19-10-9-18-32(33)38-37(39)29-17-12-16-28-27-15-8-11-20-34(27)40-36(28)29;1-33-20-21-34(24-33)30-17-14-25(15-18-30)10-11-26-6-5-7-27(22-26)12-13-28-16-19-31(32-23-28)29-8-3-2-4-9-29;/h5-16,18-24H,1-4H3;2-8,14-17,19-23H,10-13H2,1H3;/q-1;-2
• InChIKey: KINOEKJWXPNCRR-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 52.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.46
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine (CID 171438361) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.C[n+]1[c-]n(-c2[c-]cc(CCc3cccc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)cc1.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

The InChIKey is KINOEKJWXPNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N2O.C31H27N3.Ir/c1-23(2)30-21-26(25-13-6-5-7-14-25)22-31(24(3)4)35(30)39-33-19-10-9-18-32(33)38-37(39)29-17-12-16-28-27-15-8-11-20-34(27)40-36(28)29;1-33-20-21-34(24-33)30-17-14-25(15-18-30)10-11-26-6-5-7-27(22-26)12-13-28-16-19-31(32-23-28)29-8-3-2-4-9-29;/h5-16,18-24H,1-4H3;2-8,14-17,19-23H,10-13H2,1H3;/q-1;-2;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine has a molecular weight of 1153.46 g/mol, XLogP of 15.64, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-[2-[3-[2-[4-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine is sourced from PubChem (CID 171438361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).