[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C52H48GeIrN4OS-2 — CID 156670858

About [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 156670858) has the molecular formula C52H48GeIrN4OS-2 and a molecular weight of 1046.91 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 156670858
• Molecular Formula: C52H48GeIrN4OS-2
• Molecular Weight: 1046.91 g/mol
• Exact Mass: 1048.27
• IUPAC Name: [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)C)c4sc5ccccc5c34)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)C.[Ir]
• InChI: InChI=1S/C34H24N3OS.C18H24GeN.Ir/c1-19(2)21-17-18-28(30-24-9-4-7-14-29(24)39-32(21)30)37-27-13-6-5-12-26(27)36-33(37)25-11-8-10-22-23-16-15-20(3)35-34(23)38-31(22)25;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h4-10,12-19H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i3D3;11D2
• InChIKey: XYLRMFNQBUOSSX-MEKARTAKSA-N
• XLogP: 13.88
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.91
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 156670858) is [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)C)c4sc5ccccc5c34)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)C.[Ir].

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

The InChIKey is XYLRMFNQBUOSSX-MEKARTAKSA-N. The full InChI is InChI=1S/C34H24N3OS.C18H24GeN.Ir/c1-19(2)21-17-18-28(30-24-9-4-7-14-29(24)39-32(21)30)37-27-13-6-5-12-26(27)36-33(37)25-11-8-10-22-23-16-15-20(3)35-34(23)38-31(22)25;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h4-10,12-19H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i3D3;11D2;.

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

[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 1046.91 g/mol, XLogP of 13.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156670858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).