[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline

C44H42IrN2OSi-2 — CID 166575899

About [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline (PubChem CID 166575899) has the molecular formula C44H42IrN2OSi-2 and a molecular weight of 840.17 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline
• PubChem CID: 166575899
• Molecular Formula: C44H42IrN2OSi-2
• Molecular Weight: 840.17 g/mol
• Exact Mass: 840.30
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline
• SMILES: [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C1([2H])CCC([2H])([2H])c2c1ccnc2-c1[c-]ccc2c1oc1cc(-c3ccccc3)ccc12.[Ir]
• InChI: InChI=1S/C27H20NO.C17H22NSi.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-25(22)17-20)26-21-10-5-4-9-19(21)15-16-28-26;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6-8,11,13-17H,4-5,9-10H2;6-9,11-13H,1-5H3;/q2*-1;/i9D2,10D2;13D
• InChIKey: BWRKDCCXTRQLNE-ASAXKUCSSA-N
• XLogP: 11.21
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.17
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline (CID 166575899) is [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline.

What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline?

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C1([2H])CCC([2H])([2H])c2c1ccnc2-c1[c-]ccc2c1oc1cc(-c3ccccc3)ccc12.[Ir].

What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline?

The InChIKey is BWRKDCCXTRQLNE-ASAXKUCSSA-N. The full InChI is InChI=1S/C27H20NO.C17H22NSi.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-25(22)17-20)26-21-10-5-4-9-19(21)15-16-28-26;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6-8,11,13-17H,4-5,9-10H2;6-9,11-13H,1-5H3;/q2*-1;/i9D2,10D2;13D;.

What are the key properties of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline?

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline has a molecular weight of 840.17 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-6,7-dihydroisoquinoline is sourced from PubChem (CID 166575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).