4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C42H38FIrN3O-2 — CID 164712483

About 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 164712483) has the molecular formula C42H38FIrN3O-2 and a molecular weight of 824.07 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 164712483
• Molecular Formula: C42H38FIrN3O-2
• Molecular Weight: 824.07 g/mol
• Exact Mass: 824.34
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])[2H])cn2)c(F)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(-c4ccccc4)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C24H17N2O.C18H21FN.Ir/c1-15-13-22(25-14-21(15)17-7-4-3-5-8-17)20-10-6-9-18-19-12-11-16(2)26-24(19)27-23(18)20;1-12-6-7-15(16(19)8-12)17-9-14(10-18(3,4)5)13(2)11-20-17;/h3-9,11-14H,1-2H3;6,8-9,11H,10H2,1-5H3;/q2*-1;/i2*1D3,2D3
• InChIKey: PSPWBYNCBYZMGC-RKTRJPORSA-N
• XLogP: 11.02
• 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	824.07
LogP ≤ 5	11.02
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-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 164712483) is 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])[2H])cn2)c(F)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(-c4ccccc4)cn3)[c-]ccc12.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is PSPWBYNCBYZMGC-RKTRJPORSA-N. The full InChI is InChI=1S/C24H17N2O.C18H21FN.Ir/c1-15-13-22(25-14-21(15)17-7-4-3-5-8-17)20-10-6-9-18-19-12-11-16(2)26-24(19)27-23(18)20;1-12-6-7-15(16(19)8-12)17-9-14(10-18(3,4)5)13(2)11-20-17;/h3-9,11-14H,1-2H3;6,8-9,11H,10H2,1-5H3;/q2*-1;/i2*1D3,2D3;.

What are the key properties of 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 824.07 g/mol, XLogP of 11.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 164712483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).