[4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C47H53IrN3OSi-2 — CID 155611453

About [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

[4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 155611453) has the molecular formula C47H53IrN3OSi-2 and a molecular weight of 903.31 g/mol. Its IUPAC name is [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 155611453
• Molecular Formula: C47H53IrN3OSi-2
• Molecular Weight: 903.31 g/mol
• Exact Mass: 903.40
• IUPAC Name: [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C4CCCCC4)ccn3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C1CC2CCC1CC2.[Ir]
• InChI: InChI=1S/C24H23N2O.C23H30NSi.Ir/c1-16-10-11-20-19-8-5-9-21(23(19)27-24(20)26-16)22-15-18(12-13-25-22)14-17-6-3-2-4-7-17;1-25(2,3)23-16-24-22(19-7-5-4-6-8-19)15-21(23)14-20-13-17-9-11-18(20)12-10-17;/h5,8,10-13,15,17H,2-4,6-7,14H2,1H3;4-7,15-18,20H,9-14H2,1-3H3;/q2*-1;/i1D3,14D2;14D2
• InChIKey: YUFSQCJCYKVASC-KUBZUKLUSA-N
• XLogP: 11.73
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.31
LogP ≤ 5	11.73
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-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 155611453) is [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C4CCCCC4)ccn3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C1CC2CCC1CC2.[Ir].

What is the InChIKey of [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The InChIKey is YUFSQCJCYKVASC-KUBZUKLUSA-N. The full InChI is InChI=1S/C24H23N2O.C23H30NSi.Ir/c1-16-10-11-20-19-8-5-9-21(23(19)27-24(20)26-16)22-15-18(12-13-25-22)14-17-6-3-2-4-7-17;1-25(2,3)23-16-24-22(19-7-5-4-6-8-19)15-21(23)14-20-13-17-9-11-18(20)12-10-17;/h5,8,10-13,15,17H,2-4,6-7,14H2,1H3;4-7,15-18,20H,9-14H2,1-3H3;/q2*-1;/i1D3,14D2;14D2;.

What are the key properties of [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

[4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 903.31 g/mol, XLogP of 11.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 155611453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).