[4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine

C37H38IrN2OSi-2 — CID 164797037

About [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine

[4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine (PubChem CID 164797037) has the molecular formula C37H38IrN2OSi-2 and a molecular weight of 747.03 g/mol. Its IUPAC name is [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 164797037
• Molecular Formula: C37H38IrN2OSi-2
• Molecular Weight: 747.03 g/mol
• Exact Mass: 747.24
• IUPAC Name: [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1c(C(C)(C)C)ccnc1-c1[c-]cc([Si](C)(C)C)c2c1oc1ccccc12.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C25H28NOSi.C12H10N.Ir/c1-16-19(25(2,3)4)14-15-26-23(16)18-12-13-21(28(5,6)7)22-17-10-8-9-11-20(17)27-24(18)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-11,13-15H,1-7H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: YQWIKPKAMUFHCM-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.03
LogP ≤ 5	9.45
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-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine (CID 164797037) is [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine is Cc1c(C(C)(C)C)ccnc1-c1[c-]cc([Si](C)(C)C)c2c1oc1ccccc12.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine?

The InChIKey is YQWIKPKAMUFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NOSi.C12H10N.Ir/c1-16-19(25(2,3)4)14-15-26-23(16)18-12-13-21(28(5,6)7)22-17-10-8-9-11-20(17)27-24(18)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-11,13-15H,1-7H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine?

[4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine has a molecular weight of 747.03 g/mol, XLogP of 9.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 164797037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).