iridium(3+);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]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine

C56H47FIrN3O — CID 170931236

About iridium(3+);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]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine

iridium(3+);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]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (PubChem CID 170931236) has the molecular formula C56H47FIrN3O and a molecular weight of 1004.32 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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• PubChem CID: 170931236
• Molecular Formula: C56H47FIrN3O
• Molecular Weight: 1004.32 g/mol
• Exact Mass: 1004.43
• IUPAC Name: iridium(3+);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]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• SMILES: [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cccc7)nc6)c5)cn4)[c-]ccc32)c(C([2H])([2H])C(C)(C)C)c1F.[Ir+3]
• InChI: InChI=1S/C56H47FN3O.Ir/c1-56(2,3)34-49-50(57)27-26-47-46-15-10-16-48(54(46)61-55(47)49)53-30-25-40(37-60-53)19-22-43-32-41(20-17-38-23-28-51(58-35-38)44-11-6-4-7-12-44)31-42(33-43)21-18-39-24-29-52(59-36-39)45-13-8-5-9-14-45;/h4-11,13,15,23-33,35-37H,17-22,34H2,1-3H3;/q-3;+3/i17D2,18D2,19D2,20D2,21D2,22D2,27D,34D2
• InChIKey: BEFQIQIGTJCRJR-NMQSLFCZSA-N
• XLogP: 13.25
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.32
LogP ≤ 5	13.25
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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (CID 170931236) is iridium(3+);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]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cccc7)nc6)c5)cn4)[c-]ccc32)c(C([2H])([2H])C(C)(C)C)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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The InChIKey is BEFQIQIGTJCRJR-NMQSLFCZSA-N. The full InChI is InChI=1S/C56H47FN3O.Ir/c1-56(2,3)34-49-50(57)27-26-47-46-15-10-16-48(54(46)61-55(47)49)53-30-25-40(37-60-53)19-22-43-32-41(20-17-38-23-28-51(58-35-38)44-11-6-4-7-12-44)31-42(33-43)21-18-39-24-29-52(59-36-39)45-13-8-5-9-14-45;/h4-11,13,15,23-33,35-37H,17-22,34H2,1-3H3;/q-3;+3/i17D2,18D2,19D2,20D2,21D2,22D2,27D,34D2;.

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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

iridium(3+);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]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine has a molecular weight of 1004.32 g/mol, XLogP of 13.25, 13 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-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluoro-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 170931236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).