iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine

C69H50IrN3O — CID 165148678

About iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine

iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (PubChem CID 165148678) has the molecular formula C69H50IrN3O and a molecular weight of 1135.43 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
• PubChem CID: 165148678
• Molecular Formula: C69H50IrN3O
• Molecular Weight: 1135.43 g/mol
• Exact Mass: 1135.40
• IUPAC Name: iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C([2H])([2H])[2H])cc(-c2ccc3c(oc4ccccc43)c2-c2c[c-]c(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C69H50N3O.Ir/c1-46-38-64(53-16-8-4-9-17-53)71-44-58(46)24-22-48-40-49(23-25-59-45-72-65(39-47(59)2)54-18-10-5-11-19-54)42-60(41-48)61-34-35-63-62-20-12-13-21-67(62)73-69(63)68(61)56-32-30-55(31-33-56)66-43-57(36-37-70-66)52-28-26-51(27-29-52)50-14-6-3-7-15-50;/h3-16,18,20-21,26-30,32-45H,22-25H2,1-2H3;/q-3;+3/i1D3,2D3
• InChIKey: NLVODRNUEHLVGN-TXHXQZCNSA-N
• XLogP: 17.03
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.43
LogP ≤ 5	17.03
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-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?

The IUPAC name of iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (CID 165148678) is iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine.

What is the SMILES notation for iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?

The canonical SMILES for iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C([2H])([2H])[2H])cc(-c2ccc3c(oc4ccccc43)c2-c2c[c-]c(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)cc2)c1.[Ir+3].

What is the InChIKey of iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?

The InChIKey is NLVODRNUEHLVGN-TXHXQZCNSA-N. The full InChI is InChI=1S/C69H50N3O.Ir/c1-46-38-64(53-16-8-4-9-17-53)71-44-58(46)24-22-48-40-49(23-25-59-45-72-65(39-47(59)2)54-18-10-5-11-19-54)42-60(41-48)61-34-35-63-62-20-12-13-21-67(62)73-69(63)68(61)56-32-30-55(31-33-56)66-43-57(36-37-70-66)52-28-26-51(27-29-52)50-14-6-3-7-15-50;/h3-16,18,20-21,26-30,32-45H,22-25H2,1-2H3;/q-3;+3/i1D3,2D3;.

What are the key properties of iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?

iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine has a molecular weight of 1135.43 g/mol, XLogP of 17.03, 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-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 165148678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).