[6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium

C48H52IrN2OSi-2 — CID 169038950

About [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium

[6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium (PubChem CID 169038950) has the molecular formula C48H52IrN2OSi-2 and a molecular weight of 893.26 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium.

Molecular Properties

• Compound Name: [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium
• PubChem CID: 169038950
• Molecular Formula: C48H52IrN2OSi-2
• Molecular Weight: 893.26 g/mol
• Exact Mass: 893.35
• IUPAC Name: [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium
• SMILES: CC(C)(C)c1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.Cc1cc(C)cc(-c2ccc3c(c2)oc2c[c-]c(-c4cc(C(C)C(C)C)ccn4)cc23)c1.[Ir]
• InChI: InChI=1S/C30H28NO.C18H24NSi.Ir/c1-18(2)21(5)22-10-11-31-28(16-22)24-7-9-29-27(15-24)26-8-6-23(17-30(26)32-29)25-13-19(3)12-20(4)14-25;1-18(2,3)15-9-7-8-14(12-15)17-11-10-16(13-19-17)20(4,5)6;/h6,8-18,21H,1-5H3;7,9-13H,1-6H3;/q2*-1
• InChIKey: CJCQTXYQYSZAQJ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.26
LogP ≤ 5	12.88
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 [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium?

The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium (CID 169038950) is [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium.

What is the SMILES notation for [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium?

The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium is CC(C)(C)c1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.Cc1cc(C)cc(-c2ccc3c(c2)oc2c[c-]c(-c4cc(C(C)C(C)C)ccn4)cc23)c1.[Ir].

What is the InChIKey of [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium?

The InChIKey is CJCQTXYQYSZAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO.C18H24NSi.Ir/c1-18(2)21(5)22-10-11-31-28(16-22)24-7-9-29-27(15-24)26-8-6-23(17-30(26)32-29)25-13-19(3)12-20(4)14-25;1-18(2,3)15-9-7-8-14(12-15)17-11-10-16(13-19-17)20(4,5)6;/h6,8-18,21H,1-5H3;7,9-13H,1-6H3;/q2*-1;.

What are the key properties of [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium?

[6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium has a molecular weight of 893.26 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(3-methylbutan-2-yl)pyridine;iridium is sourced from PubChem (CID 169038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).