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

C49H54FIrN3OSi-2 — CID 155612583

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

[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 155612583) has the molecular formula C49H54FIrN3OSi-2 and a molecular weight of 947.33 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 155612583
• Molecular Formula: C49H54FIrN3OSi-2
• Molecular Weight: 947.33 g/mol
• Exact Mass: 947.41
• IUPAC Name: [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)c(F)c1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C29H27N2O.C20H27FNSi.Ir/c1-18-8-6-9-19(2)26(18)24-13-12-22-21-10-7-11-23(27(21)32-28(22)31-24)25-16-20(14-15-30-25)17-29(3,4)5;1-14-8-9-16(17(21)10-14)18-11-15(12-20(2,3)4)19(13-22-18)23(5,6)7;/h6-10,12-16H,17H2,1-5H3;8,10-11,13H,12H2,1-7H3;/q2*-1;/i17D2;1D3,12D2
• InChIKey: BMTBERGMKZSHNA-FOZYBGNISA-N
• XLogP: 12.84
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.33
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 155612583) is [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

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

The canonical SMILES for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)c(F)c1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)c1)C(C)(C)C.[Ir].

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

The InChIKey is BMTBERGMKZSHNA-FOZYBGNISA-N. The full InChI is InChI=1S/C29H27N2O.C20H27FNSi.Ir/c1-18-8-6-9-19(2)26(18)24-13-12-22-21-10-7-11-23(27(21)32-28(22)31-24)25-16-20(14-15-30-25)17-29(3,4)5;1-14-8-9-16(17(21)10-14)18-11-15(12-20(2,3)4)19(13-22-18)23(5,6)7;/h6-10,12-16H,17H2,1-5H3;8,10-11,13H,12H2,1-7H3;/q2*-1;/i17D2;1D3,12D2;.

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

[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 947.33 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 155612583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).