4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C46H46IrN2OSi-2 — CID 166576326

About 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166576326) has the molecular formula C46H46IrN2OSi-2 and a molecular weight of 865.20 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166576326
• Molecular Formula: C46H46IrN2OSi-2
• Molecular Weight: 865.20 g/mol
• Exact Mass: 865.31
• IUPAC Name: 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)c2)CCCCC1.[Ir]
• InChI: InChI=1S/C29H24NO.C17H22NSi.Ir/c1-3-8-20(9-4-1)22-14-15-24-25-12-7-13-26(29(25)31-28(24)19-22)27-18-23(16-17-30-27)21-10-5-2-6-11-21;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1,3-4,7-9,12,14-19,21H,2,5-6,10-11H2;6-9,11-13H,1-5H3;/q2*-1;/i21D;13D
• InChIKey: RXYRIBMXEZPQGH-FDBICVGMSA-N
• XLogP: 12.38
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.20
LogP ≤ 5	12.38
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-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166576326) is 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

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

The canonical SMILES for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)c2)CCCCC1.[Ir].

What is the InChIKey of 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is RXYRIBMXEZPQGH-FDBICVGMSA-N. The full InChI is InChI=1S/C29H24NO.C17H22NSi.Ir/c1-3-8-20(9-4-1)22-14-15-24-25-12-7-13-26(29(25)31-28(24)19-22)27-18-23(16-17-30-27)21-10-5-2-6-11-21;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1,3-4,7-9,12,14-19,21H,2,5-6,10-11H2;6-9,11-13H,1-5H3;/q2*-1;/i21D;13D;.

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

4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 865.20 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166576326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).