iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine

C62H49FIrN3O — CID 170931285

About iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (PubChem CID 170931285) has the molecular formula C62H49FIrN3O and a molecular weight of 1092.49 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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
• PubChem CID: 170931285
• Molecular Formula: C62H49FIrN3O
• Molecular Weight: 1092.49 g/mol
• Exact Mass: 1092.53
• IUPAC Name: iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c(c4oc5c(-c6ccc(C([2H])([2H])C([2H])([2H])c7cc(C([2H])([2H])C([2H])([2H])c8cnc(-c9[c-]cccc9)cc8C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c8cnc(-c9[c-]cccc9)cc8C([2H])([2H])[2H])c7)cn6)[c-]ccc5c4c2F)C([2H])([2H])C([2H])([2H])C3([2H])[2H])c([2H])c1[2H].[Ir+3]
• InChI: InChI=1S/C62H49FN3O.Ir/c1-40-32-56(46-14-6-3-7-15-46)65-38-49(40)29-26-44-34-43(35-45(36-44)27-30-50-39-66-57(33-41(50)2)47-16-8-4-9-17-47)25-24-42-28-31-55(64-37-42)53-22-13-23-54-59-60(63)58(48-18-10-5-11-19-48)51-20-12-21-52(51)62(59)67-61(53)54;/h3-11,13-14,16,18-19,23,28,31-39H,12,20-21,24-27,29-30H2,1-2H3;/q-3;+3/i1D3,2D3,5D,10D,11D,12D2,18D,19D,20D2,21D2,24D2,25D2,26D2,27D2,29D2,30D2
• InChIKey: FRYGJHCSSHJQPQ-GVTVAXHJSA-N
• XLogP: 14.44
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.49
LogP ≤ 5	14.44
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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (CID 170931285) is iridium(3+);2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is [2H]c1c([2H])c([2H])c(-c2c3c(c4oc5c(-c6ccc(C([2H])([2H])C([2H])([2H])c7cc(C([2H])([2H])C([2H])([2H])c8cnc(-c9[c-]cccc9)cc8C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c8cnc(-c9[c-]cccc9)cc8C([2H])([2H])[2H])c7)cn6)[c-]ccc5c4c2F)C([2H])([2H])C([2H])([2H])C3([2H])[2H])c([2H])c1[2H].[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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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 FRYGJHCSSHJQPQ-GVTVAXHJSA-N. The full InChI is InChI=1S/C62H49FN3O.Ir/c1-40-32-56(46-14-6-3-7-15-46)65-38-49(40)29-26-44-34-43(35-45(36-44)27-30-50-39-66-57(33-41(50)2)47-16-8-4-9-17-47)25-24-42-28-31-55(64-37-42)53-22-13-23-54-59-60(63)58(48-18-10-5-11-19-48)51-20-12-21-52(51)62(59)67-61(53)54;/h3-11,13-14,16,18-19,23,28,31-39H,12,20-21,24-27,29-30H2,1-2H3;/q-3;+3/i1D3,2D3,5D,10D,11D,12D2,18D,19D,20D2,21D2,24D2,25D2,26D2,27D2,29D2,30D2;.

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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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 1092.49 g/mol, XLogP of 14.44, 15 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-[1,1,2,2,3,3-hexadeuterio-5-fluoro-4-(2,3,4,5,6-pentadeuteriophenyl)-8H-indeno[4,5-b][1]benzofuran-8-id-9-yl]-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 170931285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).