4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

C64H62FIrN3O-2 — CID 170537668

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (PubChem CID 170537668) has the molecular formula C64H62FIrN3O-2 and a molecular weight of 1104.46 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
• PubChem CID: 170537668
• Molecular Formula: C64H62FIrN3O-2
• Molecular Weight: 1104.46 g/mol
• Exact Mass: 1104.48
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
• SMILES: [2H]C([2H])(c1ccc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc4ccccc43)c(C(C)C)c2)cc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc(F)cc2)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C48H45N2O.C16H17FN.Ir/c1-30(2)40-26-36(34-22-20-32(21-23-34)29-48(5,6)7)27-41(31(3)4)45(40)50-43-19-12-11-18-42(43)49-47(50)39-17-13-16-38-37-25-24-35(28-44(37)51-46(38)39)33-14-9-8-10-15-33;1-16(2,3)11-12-8-9-18-15(10-12)13-4-6-14(17)7-5-13;/h8-16,18-28,30-31H,29H2,1-7H3;4,6-10H,11H2,1-3H3;/q2*-1;/i29D2;11D2
• InChIKey: IMAKJUNWMPICOK-ZXRWBQSWSA-N
• XLogP: 17.84
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.46
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (CID 170537668) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is [2H]C([2H])(c1ccc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc4ccccc43)c(C(C)C)c2)cc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc(F)cc2)c1)C(C)(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The InChIKey is IMAKJUNWMPICOK-ZXRWBQSWSA-N. The full InChI is InChI=1S/C48H45N2O.C16H17FN.Ir/c1-30(2)40-26-36(34-22-20-32(21-23-34)29-48(5,6)7)27-41(31(3)4)45(40)50-43-19-12-11-18-42(43)49-47(50)39-17-13-16-38-37-25-24-35(28-44(37)51-46(38)39)33-14-9-8-10-15-33;1-16(2,3)11-12-8-9-18-15(10-12)13-4-6-14(17)7-5-13;/h8-16,18-28,30-31H,29H2,1-7H3;4,6-10H,11H2,1-3H3;/q2*-1;/i29D2;11D2;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium has a molecular weight of 1104.46 g/mol, XLogP of 17.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 170537668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).