5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)

C63H43F3IrN3S — CID 165149452

About 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)

5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+) (PubChem CID 165149452) has the molecular formula C63H43F3IrN3S and a molecular weight of 1129.37 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)
• PubChem CID: 165149452
• Molecular Formula: C63H43F3IrN3S
• Molecular Weight: 1129.37 g/mol
• Exact Mass: 1129.31
• IUPAC Name: 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3)cc2C([2H])([2H])[2H])cc(-c2cccc(F)c2-c2cnc(-c3[c-]cccc3)cc2-c2ccc3c(c2)sc2ccccc23)c1.[Ir+3]
• InChI: InChI=1S/C63H43F3N3S.Ir/c1-39-29-58(44-19-24-50(64)25-20-44)67-36-47(39)17-15-41-31-42(16-18-48-37-68-59(30-40(48)2)45-21-26-51(65)27-22-45)33-49(32-41)52-12-8-13-57(66)63(52)56-38-69-60(43-9-4-3-5-10-43)35-55(56)46-23-28-54-53-11-6-7-14-61(53)70-62(54)34-46;/h3-9,11-14,19,21,23-38H,15-18H2,1-2H3;/q-3;+3/i1D3,2D3
• InChIKey: UUOWKGPLKJHRKE-TXHXQZCNSA-N
• XLogP: 16.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.37
LogP ≤ 5	16.24
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 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+) (CID 165149452) is 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+) is [2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3)cc2C([2H])([2H])[2H])cc(-c2cccc(F)c2-c2cnc(-c3[c-]cccc3)cc2-c2ccc3c(c2)sc2ccccc23)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)?

The InChIKey is UUOWKGPLKJHRKE-TXHXQZCNSA-N. The full InChI is InChI=1S/C63H43F3N3S.Ir/c1-39-29-58(44-19-24-50(64)25-20-44)67-36-47(39)17-15-41-31-42(16-18-48-37-68-59(30-40(48)2)45-21-26-51(65)27-22-45)33-49(32-41)52-12-8-13-57(66)63(52)56-38-69-60(43-9-4-3-5-10-43)35-55(56)46-23-28-54-53-11-6-7-14-61(53)70-62(54)34-46;/h3-9,11-14,19,21,23-38H,15-18H2,1-2H3;/q-3;+3/i1D3,2D3;.

What are the key properties of 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)?

5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+) has a molecular weight of 1129.37 g/mol, XLogP of 16.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+) is sourced from PubChem (CID 165149452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).