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

C64H55FIrN3O — CID 170930601

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

iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (PubChem CID 170930601) has the molecular formula C64H55FIrN3O and a molecular weight of 1114.51 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
• PubChem CID: 170930601
• Molecular Formula: C64H55FIrN3O
• Molecular Weight: 1114.51 g/mol
• Exact Mass: 1114.53
• IUPAC Name: iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])c5)cn4)[c-]ccc32)c(-c2ccccc2)c1F.[Ir+3]
• InChI: InChI=1S/C64H55FN3O.Ir/c1-42-32-58(47-16-9-6-10-17-47)66-39-50(42)27-24-44-34-45(25-28-51-40-67-59(33-43(51)2)48-18-11-7-12-19-48)36-46(35-44)26-29-52-41-68-60(37-53(52)38-64(3,4)5)56-23-15-22-54-55-30-31-57(65)61(63(55)69-62(54)56)49-20-13-8-14-21-49;/h6-16,18,20-22,30-37,39-41H,24-29,38H2,1-5H3;/q-3;+3/i1D3,2D3,24D2,25D2,26D2,27D2,28D2,29D2,31D,38D2
• InChIKey: RHWYOXWCQZQVBX-GPAJJRTJSA-N
• XLogP: 15.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.51
LogP ≤ 5	15.54
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 iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?

The IUPAC name of iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (CID 170930601) is iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine.

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

The canonical SMILES for iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])c5)cn4)[c-]ccc32)c(-c2ccccc2)c1F.[Ir+3].

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

The InChIKey is RHWYOXWCQZQVBX-GPAJJRTJSA-N. The full InChI is InChI=1S/C64H55FN3O.Ir/c1-42-32-58(47-16-9-6-10-17-47)66-39-50(42)27-24-44-34-45(25-28-51-40-67-59(33-43(51)2)48-18-11-7-12-19-48)36-46(35-44)26-29-52-41-68-60(37-53(52)38-64(3,4)5)56-23-15-22-54-55-30-31-57(65)61(63(55)69-62(54)56)49-20-13-8-14-21-49;/h6-16,18,20-22,30-37,39-41H,24-29,38H2,1-5H3;/q-3;+3/i1D3,2D3,24D2,25D2,26D2,27D2,28D2,29D2,31D,38D2;.

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

iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine has a molecular weight of 1114.51 g/mol, XLogP of 15.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 170930601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).