[4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine

C38H36IrN2OSi-2 — CID 164796615

About [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine

[4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine (PubChem CID 164796615) has the molecular formula C38H36IrN2OSi-2 and a molecular weight of 757.02 g/mol. Its IUPAC name is [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine
• PubChem CID: 164796615
• Molecular Formula: C38H36IrN2OSi-2
• Molecular Weight: 757.02 g/mol
• Exact Mass: 757.22
• IUPAC Name: [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine
• SMILES: C[Si](C)(C)c1c[c-]c(-c2cc(C3CC4CCC3C4)ccn2)c2oc3ccccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C27H28NOSi.C11H8N.Ir/c1-30(2,3)25-11-10-20(27-26(25)21-6-4-5-7-24(21)29-27)23-16-19(12-13-28-23)22-15-17-8-9-18(22)14-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11-13,16-18,22H,8-9,14-15H2,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: CBGQVYAWAOGLPJ-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	9.44
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-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine?

The IUPAC name of [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine (CID 164796615) is [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine.

What is the SMILES notation for [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine?

The canonical SMILES for [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine is C[Si](C)(C)c1c[c-]c(-c2cc(C3CC4CCC3C4)ccn2)c2oc3ccccc3c12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine?

The InChIKey is CBGQVYAWAOGLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NOSi.C11H8N.Ir/c1-30(2,3)25-11-10-20(27-26(25)21-6-4-5-7-24(21)29-27)23-16-19(12-13-28-23)22-15-17-8-9-18(22)14-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11-13,16-18,22H,8-9,14-15H2,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine?

[4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine has a molecular weight of 757.02 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;2-phenylpyridine is sourced from PubChem (CID 164796615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).