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

C38H40IrN2OSi-2 — CID 164796899

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

[4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine (PubChem CID 164796899) has the molecular formula C38H40IrN2OSi-2 and a molecular weight of 761.05 g/mol. Its IUPAC name is [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
• PubChem CID: 164796899
• Molecular Formula: C38H40IrN2OSi-2
• Molecular Weight: 761.05 g/mol
• Exact Mass: 761.26
• IUPAC Name: [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
• SMILES: Cc1ccnc(-c2[c-]cccc2)c1.Cc1cnc(-c2[c-]cc([Si](C)(C)C)c3c2oc2ccccc23)cc1CC(C)(C)C.[Ir]
• InChI: InChI=1S/C26H30NOSi.C12H10N.Ir/c1-17-16-27-21(14-18(17)15-26(2,3)4)19-12-13-23(29(5,6)7)24-20-10-8-9-11-22(20)28-25(19)24;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h8-11,13-14,16H,15H2,1-7H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: ZBXNZQTWZAHMKQ-UHFFFAOYSA-N
• XLogP: 9.75
• 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	761.05
LogP ≤ 5	9.75
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-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine?

The IUPAC name of [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine (CID 164796899) is [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine.

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

The canonical SMILES for [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine is Cc1ccnc(-c2[c-]cccc2)c1.Cc1cnc(-c2[c-]cc([Si](C)(C)C)c3c2oc2ccccc23)cc1CC(C)(C)C.[Ir].

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

The InChIKey is ZBXNZQTWZAHMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NOSi.C12H10N.Ir/c1-17-16-27-21(14-18(17)15-26(2,3)4)19-12-13-23(29(5,6)7)24-20-10-8-9-11-22(20)28-25(19)24;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h8-11,13-14,16H,15H2,1-7H3;2-5,7-9H,1H3;/q2*-1;.

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

[4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine has a molecular weight of 761.05 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine is sourced from PubChem (CID 164796899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).