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

C43H42FGeIrN3O-2 — CID 164712495

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

[6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 164712495) has the molecular formula C43H42FGeIrN3O-2 and a molecular weight of 909.71 g/mol. Its IUPAC name is [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 164712495
• Molecular Formula: C43H42FGeIrN3O-2
• Molecular Weight: 909.71 g/mol
• Exact Mass: 911.27
• IUPAC Name: [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(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([Ge](C)(C)C)cn2)c(F)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C24H17N2O.C19H25FGeN.Ir/c1-15-14-25-22(13-21(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;1-13(2)9-15-11-19(22-12-18(15)21(4,5)6)16-8-7-14(3)10-17(16)20;/h3-9,11-14H,1-2H3;7,10-13H,9H2,1-6H3;/q2*-1;/i1D3,2D3;3D3
• InChIKey: CHGLXUZRWRTTHC-XWWBTPAASA-N
• XLogP: 10.86
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.71
LogP ≤ 5	10.86
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 [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 164712495) is [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(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([Ge](C)(C)C)cn2)c(F)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

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

The InChIKey is CHGLXUZRWRTTHC-XWWBTPAASA-N. The full InChI is InChI=1S/C24H17N2O.C19H25FGeN.Ir/c1-15-14-25-22(13-21(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;1-13(2)9-15-11-19(22-12-18(15)21(4,5)6)16-8-7-14(3)10-17(16)20;/h3-9,11-14H,1-2H3;7,10-13H,9H2,1-6H3;/q2*-1;/i1D3,2D3;3D3;.

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

[6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 909.71 g/mol, XLogP of 10.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 164712495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).