[4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium

C42H40IrN2OSi-2 — CID 162708986

About [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium

[4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium (PubChem CID 162708986) has the molecular formula C42H40IrN2OSi-2 and a molecular weight of 811.11 g/mol. Its IUPAC name is [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium.

Molecular Properties

• Compound Name: [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
• PubChem CID: 162708986
• Molecular Formula: C42H40IrN2OSi-2
• Molecular Weight: 811.11 g/mol
• Exact Mass: 811.27
• IUPAC Name: [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
• SMILES: [2H]C(C)(C)c1ccnc(-c2[c-]cc3oc4ccccc4c3c2)c1.[2H]C(C)(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C22H24NSi.C20H16NO.Ir/c1-17(18-11-7-5-8-12-18)20-15-21(19-13-9-6-10-14-19)23-16-22(20)24(2,3)4;1-13(2)14-9-10-21-18(12-14)15-7-8-20-17(11-15)16-5-3-4-6-19(16)22-20;/h5-13,15-17H,1-4H3;3-6,8-13H,1-2H3;/q2*-1;/i17D;13D
• InChIKey: YCAKWBBYJLGAJY-SJJLWQNNSA-N
• XLogP: 10.81
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.11
LogP ≤ 5	10.81
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-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium?

The IUPAC name of [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium (CID 162708986) is [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium.

What is the SMILES notation for [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium?

The canonical SMILES for [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium is [2H]C(C)(C)c1ccnc(-c2[c-]cc3oc4ccccc4c3c2)c1.[2H]C(C)(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium?

The InChIKey is YCAKWBBYJLGAJY-SJJLWQNNSA-N. The full InChI is InChI=1S/C22H24NSi.C20H16NO.Ir/c1-17(18-11-7-5-8-12-18)20-15-21(19-13-9-6-10-14-19)23-16-22(20)24(2,3)4;1-13(2)14-9-10-21-18(12-14)15-7-8-20-17(11-15)16-5-3-4-6-19(16)22-20;/h5-13,15-17H,1-4H3;3-6,8-13H,1-2H3;/q2*-1;/i17D;13D;.

What are the key properties of [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium?

[4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium has a molecular weight of 811.11 g/mol, XLogP of 10.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium is sourced from PubChem (CID 162708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).