iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C56H46IrN2O2-2 — CID 171468468

About iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 171468468) has the molecular formula C56H46IrN2O2-2 and a molecular weight of 977.25 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 171468468
• Molecular Formula: C56H46IrN2O2-2
• Molecular Weight: 977.25 g/mol
• Exact Mass: 977.36
• IUPAC Name: iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C43H34NO2.C13H12N.Ir/c1-26(2)36-23-31(29-15-9-6-10-16-29)24-37(27(3)4)40(36)34-18-12-20-38-42(34)46-43(44-38)35-19-11-17-33-32-22-21-30(25-39(32)45-41(33)35)28-13-7-5-8-14-28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-18,20-27H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: WVSSZAVPZWCWGC-RUHQGNAASA-N
• XLogP: 15.61
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.25
LogP ≤ 5	15.61
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;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 171468468) is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].

What is the InChIKey of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is WVSSZAVPZWCWGC-RUHQGNAASA-N. The full InChI is InChI=1S/C43H34NO2.C13H12N.Ir/c1-26(2)36-23-31(29-15-9-6-10-16-29)24-37(27(3)4)40(36)34-18-12-20-38-42(34)46-43(44-38)35-19-11-17-33-32-22-21-30(25-39(32)45-41(33)35)28-13-7-5-8-14-28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-18,20-27H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 977.25 g/mol, XLogP of 15.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171468468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).