9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C43H33IrN3O-2 — CID 162465946

About 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162465946) has the molecular formula C43H33IrN3O-2 and a molecular weight of 812.05 g/mol. Its IUPAC name is 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 162465946
• Molecular Formula: C43H33IrN3O-2
• Molecular Weight: 812.05 g/mol
• Exact Mass: 812.30
• IUPAC Name: 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3ccc4nc(-c5ccc(-c6ccccc6)cc5)oc4c23)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C30H21N2O.C13H12N.Ir/c1-19-17-27(31-18-20(19)2)25-10-6-9-23-15-16-26-29(28(23)25)33-30(32-26)24-13-11-22(12-14-24)21-7-4-3-5-8-21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-9,11-18H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3
• InChIKey: DTYSECLDKUMBFU-RKTRJPORSA-N
• XLogP: 10.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.05
LogP ≤ 5	10.96
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 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162465946) is 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3ccc4nc(-c5ccc(-c6ccccc6)cc5)oc4c23)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is DTYSECLDKUMBFU-RKTRJPORSA-N. The full InChI is InChI=1S/C30H21N2O.C13H12N.Ir/c1-19-17-27(31-18-20(19)2)25-10-6-9-23-15-16-26-29(28(23)25)33-30(32-26)24-13-11-22(12-14-24)21-7-4-3-5-8-21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-9,11-18H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3;.

What are the key properties of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 812.05 g/mol, XLogP of 10.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).