8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)

C67H62F2IrN4O2+ — CID 176720683

About 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)

8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+) (PubChem CID 176720683) has the molecular formula C67H62F2IrN4O2+ and a molecular weight of 1185.47 g/mol. Its IUPAC name is 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+).

Molecular Properties

• Compound Name: 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)
• PubChem CID: 176720683
• Molecular Formula: C67H62F2IrN4O2+
• Molecular Weight: 1185.47 g/mol
• Exact Mass: 1185.45
• IUPAC Name: 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C4=NC(C)(C)CO4)cc(F)c23)nc2ccccc21.[CH2-]c1cc(F)cc2c1-c1c(ccc[n+]1[CH2-])C(C)(C)C2(C)C.[Ir+3]
• InChI: InChI=1S/C48H41FN3O2.C19H21FN.Ir/c1-28(2)37-23-33(32-21-19-31(20-22-32)30-13-8-7-9-14-30)24-38(29(3)4)44(37)52-41-18-11-10-17-40(41)50-46(52)36-16-12-15-35-43-39(49)25-34(26-42(43)54-45(35)36)47-51-48(5,6)27-53-47;1-12-10-13(20)11-15-16(12)17-14(8-7-9-21(17)6)18(2,3)19(15,4)5;/h7-15,17-26,28-29H,27H2,1-6H3;7-11H,1,6H2,2-5H3;/q2*-1;+3
• InChIKey: WTVABCQYYQCLNZ-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 56.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.47
LogP ≤ 5	16.84
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 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)?

The IUPAC name of 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+) (CID 176720683) is 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+).

What is the SMILES notation for 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)?

The canonical SMILES for 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+) is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C4=NC(C)(C)CO4)cc(F)c23)nc2ccccc21.[CH2-]c1cc(F)cc2c1-c1c(ccc[n+]1[CH2-])C(C)(C)C2(C)C.[Ir+3].

What is the InChIKey of 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)?

The InChIKey is WTVABCQYYQCLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41FN3O2.C19H21FN.Ir/c1-28(2)37-23-33(32-21-19-31(20-22-32)30-13-8-7-9-14-30)24-38(29(3)4)44(37)52-41-18-11-10-17-40(41)50-46(52)36-16-12-15-35-43-39(49)25-34(26-42(43)54-45(35)36)47-51-48(5,6)27-53-47;1-12-10-13(20)11-15-16(12)17-14(8-7-9-21(17)6)18(2,3)19(15,4)5;/h7-15,17-26,28-29H,27H2,1-6H3;7-11H,1,6H2,2-5H3;/q2*-1;+3.

What are the key properties of 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+)?

8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+) has a molecular weight of 1185.47 g/mol, XLogP of 16.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-1,10-dimethanidyl-5,5,6,6-tetramethylbenzo[h]quinolin-1-ium;2-[1-fluoro-6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]-4,4-dimethyl-5H-1,3-oxazole;iridium(3+) is sourced from PubChem (CID 176720683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).