7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium

C58H51FIrN2O2-2 — CID 171468382

About 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium

7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 171468382) has the molecular formula C58H51FIrN2O2-2 and a molecular weight of 1024.30 g/mol. Its IUPAC name is 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 171468382
• Molecular Formula: C58H51FIrN2O2-2
• Molecular Weight: 1024.30 g/mol
• Exact Mass: 1024.39
• IUPAC Name: 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])(c1ccc(-c2cc(C(C)C)c(-c3cccc4nc(-c5[c-]ccc6c5oc5c7ccccc7ccc65)oc34)c(C(C)C)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C46H42NO2.C12H9FN.Ir/c1-27(2)38-24-32(30-20-18-29(19-21-30)26-46(5,6)7)25-39(28(3)4)41(38)36-15-11-17-40-44(36)49-45(47-40)37-16-10-14-34-35-23-22-31-12-8-9-13-33(31)42(35)48-43(34)37;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h8-15,17-25,27-28H,26H2,1-7H3;2-3,5-8H,1H3;/q2*-1;/i26D2;1D3
• InChIKey: BNBOVRJMVOVONC-QIAWNGKDSA-N
• XLogP: 16.51
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.30
LogP ≤ 5	16.51
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 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium (CID 171468382) is 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium.

What is the SMILES notation for 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium?

The canonical SMILES for 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])(c1ccc(-c2cc(C(C)C)c(-c3cccc4nc(-c5[c-]ccc6c5oc5c7ccccc7ccc65)oc34)c(C(C)C)c2)cc1)C(C)(C)C.[Ir].

What is the InChIKey of 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium?

The InChIKey is BNBOVRJMVOVONC-QIAWNGKDSA-N. The full InChI is InChI=1S/C46H42NO2.C12H9FN.Ir/c1-27(2)38-24-32(30-20-18-29(19-21-30)26-46(5,6)7)25-39(28(3)4)41(38)36-15-11-17-40-44(36)49-45(47-40)37-16-10-14-34-35-23-22-31-12-8-9-13-33(31)42(35)48-43(34)37;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h8-15,17-25,27-28H,26H2,1-7H3;2-3,5-8H,1H3;/q2*-1;/i26D2;1D3;.

What are the key properties of 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium?

7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 1024.30 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1,3-benzoxazole;2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 171468382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).