iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole

C35H25IrN3O2-2 — CID 169044016

About iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole

iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole (PubChem CID 169044016) has the molecular formula C35H25IrN3O2-2 and a molecular weight of 717.86 g/mol. Its IUPAC name is iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole.

Molecular Properties

• Compound Name: iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole
• PubChem CID: 169044016
• Molecular Formula: C35H25IrN3O2-2
• Molecular Weight: 717.86 g/mol
• Exact Mass: 718.20
• IUPAC Name: iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]ccc(-c3ccc(-c4ccccc4)cc3)c2)nc1.[2H]C([2H])([2H])c1nc2oc(-c3[c-]cccc3)nc2o1.[Ir]
• InChI: InChI=1S/C24H18N.C11H7N2O2.Ir/c1-18-10-15-24(25-17-18)23-9-5-8-22(16-23)21-13-11-20(12-14-21)19-6-3-2-4-7-19;1-7-12-10-11(14-7)13-9(15-10)8-5-3-2-4-6-8;/h2-8,10-17H,1H3;2-5H,1H3;/q2*-1;/i2*1D3
• InChIKey: CCVVTKIIMHOHMY-CKFJQVKPSA-N
• XLogP: 8.78
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole?

The IUPAC name of iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole (CID 169044016) is iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole.

What is the SMILES notation for iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole?

The canonical SMILES for iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc(-c3ccc(-c4ccccc4)cc3)c2)nc1.[2H]C([2H])([2H])c1nc2oc(-c3[c-]cccc3)nc2o1.[Ir].

What is the InChIKey of iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole?

The InChIKey is CCVVTKIIMHOHMY-CKFJQVKPSA-N. The full InChI is InChI=1S/C24H18N.C11H7N2O2.Ir/c1-18-10-15-24(25-17-18)23-9-5-8-22(16-23)21-13-11-20(12-14-21)19-6-3-2-4-7-19;1-7-12-10-11(14-7)13-9(15-10)8-5-3-2-4-6-8;/h2-8,10-17H,1H3;2-5H,1H3;/q2*-1;/i2*1D3;.

What are the key properties of iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole?

iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole has a molecular weight of 717.86 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole is sourced from PubChem (CID 169044016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).