1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium

C65H66FIrN5O-2 — CID 170537681

About 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 170537681) has the molecular formula C65H66FIrN5O-2 and a molecular weight of 1150.53 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 170537681
• Molecular Formula: C65H66FIrN5O-2
• Molecular Weight: 1150.53 g/mol
• Exact Mass: 1150.53
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1cc(C([2H])(C)C)c(-n2c(-c3[c-]ccc4c3oc3cc(-c5ccnc(C(C)(C)C)n5)ccc34)nc3ccccc32)c(C([2H])(C)C)c1.[Ir]
• InChI: InChI=1S/C50H51N4O.C15H15FN.Ir/c1-30(2)39-26-35(33-20-18-32(19-21-33)29-49(5,6)7)27-40(31(3)4)45(39)54-43-17-12-11-16-42(43)52-47(54)38-15-13-14-37-36-23-22-34(28-44(36)55-46(37)38)41-24-25-51-48(53-41)50(8,9)10;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-14,16-28,30-31H,29H2,1-10H3;4,6-10H,1-3H3;/q2*-1;/i20D,21D,29D2,30D,31D
• InChIKey: AJEPDVJLAYJHTO-KWCHTZRASA-N
• XLogP: 17.63
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.53
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium (CID 170537681) is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1cc(C([2H])(C)C)c(-n2c(-c3[c-]ccc4c3oc3cc(-c5ccnc(C(C)(C)C)n5)ccc34)nc3ccccc32)c(C([2H])(C)C)c1.[Ir].

What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is AJEPDVJLAYJHTO-KWCHTZRASA-N. The full InChI is InChI=1S/C50H51N4O.C15H15FN.Ir/c1-30(2)39-26-35(33-20-18-32(19-21-33)29-49(5,6)7)27-40(31(3)4)45(39)54-43-17-12-11-16-42(43)52-47(54)38-15-13-14-37-36-23-22-34(28-44(36)55-46(37)38)41-24-25-51-48(53-41)50(8,9)10;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-14,16-28,30-31H,29H2,1-10H3;4,6-10H,1-3H3;/q2*-1;/i20D,21D,29D2,30D,31D;;.

What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?

1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 1150.53 g/mol, XLogP of 17.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 170537681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).