2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)

C75H77FIrN4O2+ — CID 176720678

About 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)

2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+) (PubChem CID 176720678) has the molecular formula C75H77FIrN4O2+ and a molecular weight of 1289.76 g/mol. Its IUPAC name is 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+).

Molecular Properties

• Compound Name: 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)
• PubChem CID: 176720678
• Molecular Formula: C75H77FIrN4O2+
• Molecular Weight: 1289.76 g/mol
• Exact Mass: 1289.64
• IUPAC Name: 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1cc([CH2-])c(-c2ccc(C([2H])([2H])C(C)(C)C)c[n+]2[CH2-])cc1-c1ccccc1.[2H]C([2H])([2H])c1nc(-c2ccc3c(oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccc(C7([2H])CCC(C)(C)CC7)cc6)cc5C(C)C)[c-]ccc43)c2F)oc1C([2H])([2H])[2H].[Ir+3]
• InChI: InChI=1S/C50H49FN3O2.C25H28N.Ir/c1-28(2)40-26-35(33-18-16-32(17-19-33)34-22-24-50(7,8)25-23-34)27-41(29(3)4)45(40)54-43-15-10-9-14-42(43)53-48(54)39-13-11-12-36-37-20-21-38(44(51)47(37)56-46(36)39)49-52-30(5)31(6)55-49;1-18-14-19(2)23(15-22(18)21-10-8-7-9-11-21)24-13-12-20(17-26(24)6)16-25(3,4)5;/h9-12,14-21,26-29,34H,22-25H2,1-8H3;7-15,17H,2,6,16H2,1,3-5H3;/q2*-1;+3/i5D3,6D3,34D;1D3,16D2
• InChIKey: JEHOKUWQLHITPN-LDHYKNGJSA-N
• XLogP: 20.43
• TPSA: 60.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.76
LogP ≤ 5	20.43
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-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)?

The IUPAC name of 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+) (CID 176720678) is 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+).

What is the SMILES notation for 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)?

The canonical SMILES for 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+) is [2H]C([2H])([2H])c1cc([CH2-])c(-c2ccc(C([2H])([2H])C(C)(C)C)c[n+]2[CH2-])cc1-c1ccccc1.[2H]C([2H])([2H])c1nc(-c2ccc3c(oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccc(C7([2H])CCC(C)(C)CC7)cc6)cc5C(C)C)[c-]ccc43)c2F)oc1C([2H])([2H])[2H].[Ir+3].

What is the InChIKey of 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)?

The InChIKey is JEHOKUWQLHITPN-LDHYKNGJSA-N. The full InChI is InChI=1S/C50H49FN3O2.C25H28N.Ir/c1-28(2)40-26-35(33-18-16-32(17-19-33)34-22-24-50(7,8)25-23-34)27-41(29(3)4)45(40)54-43-15-10-9-14-42(43)53-48(54)39-13-11-12-36-37-20-21-38(44(51)47(37)56-46(36)39)49-52-30(5)31(6)55-49;1-18-14-19(2)23(15-22(18)21-10-8-7-9-11-21)24-13-12-20(17-26(24)6)16-25(3,4)5;/h9-12,14-21,26-29,34H,22-25H2,1-8H3;7-15,17H,2,6,16H2,1,3-5H3;/q2*-1;+3/i5D3,6D3,34D;1D3,16D2;.

What are the key properties of 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+)?

2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+) has a molecular weight of 1289.76 g/mol, XLogP of 20.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4-fluoro-7H-dibenzofuran-7-id-3-yl]-4,5-bis(trideuteriomethyl)-1,3-oxazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methanidyl-2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;iridium(3+) is sourced from PubChem (CID 176720678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).