4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)

C63H61FIrN3O — CID 170930619

About 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)

4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+) (PubChem CID 170930619) has the molecular formula C63H61FIrN3O and a molecular weight of 1107.54 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)
• PubChem CID: 170930619
• Molecular Formula: C63H61FIrN3O
• Molecular Weight: 1107.54 g/mol
• Exact Mass: 1107.57
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)c5)cn4)[c-]ccc32)c(C([2H])([2H])C(C)(C)C)c1F.[Ir+3]
• InChI: InChI=1S/C63H61FN3O.Ir/c1-40(2)54-34-58(46-16-11-9-12-17-46)65-38-49(54)26-23-44-31-43(32-45(33-44)24-27-50-39-66-59(35-55(50)41(3)4)47-18-13-10-14-19-47)22-25-48-37-67-60(30-42(48)5)53-21-15-20-51-52-28-29-57(64)56(36-63(6,7)8)62(52)68-61(51)53;/h9-16,18,20,28-35,37-41H,22-27,36H2,1-8H3;/q-3;+3/i5D3,22D2,23D2,24D2,25D2,26D2,27D2,29D,36D2,40D,41D
• InChIKey: PRUCYKSLCVEVPC-PBAHMJPUSA-N
• XLogP: 15.81
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.54
LogP ≤ 5	15.81
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-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+) (CID 170930619) is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+).

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+) is [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)c5)cn4)[c-]ccc32)c(C([2H])([2H])C(C)(C)C)c1F.[Ir+3].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)?

The InChIKey is PRUCYKSLCVEVPC-PBAHMJPUSA-N. The full InChI is InChI=1S/C63H61FN3O.Ir/c1-40(2)54-34-58(46-16-11-9-12-17-46)65-38-49(54)26-23-44-31-43(32-45(33-44)24-27-50-39-66-59(35-55(50)41(3)4)47-18-13-10-14-19-47)22-25-48-37-67-60(30-42(48)5)53-21-15-20-51-52-28-29-57(64)56(36-63(6,7)8)62(52)68-61(51)53;/h9-16,18,20,28-35,37-41H,22-27,36H2,1-8H3;/q-3;+3/i5D3,22D2,23D2,24D2,25D2,26D2,27D2,29D,36D2,40D,41D;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)?

4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+) has a molecular weight of 1107.54 g/mol, XLogP of 15.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+) is sourced from PubChem (CID 170930619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).