4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide

C44H37IrN3O-2 — CID 172522504

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide (PubChem CID 172522504) has the molecular formula C44H37IrN3O-2 and a molecular weight of 824.07 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide.

Molecular Properties

• Compound Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
• PubChem CID: 172522504
• Molecular Formula: C44H37IrN3O-2
• Molecular Weight: 824.07 g/mol
• Exact Mass: 824.31
• IUPAC Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2c4cnc(C([2H])([2H])[2H])cc4ccc32)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C22H15N2O.C22H22N.Ir/c1-13-6-9-20(24-11-13)18-5-3-4-16-17-8-7-15-10-14(2)23-12-19(15)22(17)25-21(16)18;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h3-4,6-12H,1-2H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i1D3,2D3;16D2
• InChIKey: MPNLOGLBIHTZOB-NUKLGPNISA-N
• XLogP: 11.42
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.07
LogP ≤ 5	11.42
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 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?

The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide (CID 172522504) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide.

What is the SMILES notation for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?

The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2c4cnc(C([2H])([2H])[2H])cc4ccc32)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir].

What is the InChIKey of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?

The InChIKey is MPNLOGLBIHTZOB-NUKLGPNISA-N. The full InChI is InChI=1S/C22H15N2O.C22H22N.Ir/c1-13-6-9-20(24-11-13)18-5-3-4-16-17-8-7-15-10-14(2)23-12-19(15)22(17)25-21(16)18;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h3-4,6-12H,1-2H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i1D3,2D3;16D2;.

What are the key properties of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide has a molecular weight of 824.07 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide is sourced from PubChem (CID 172522504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).