2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C58H64IrN2OSi-2 — CID 166577760

About 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166577760) has the molecular formula C58H64IrN2OSi-2 and a molecular weight of 1025.47 g/mol. Its IUPAC name is 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166577760
• Molecular Formula: C58H64IrN2OSi-2
• Molecular Weight: 1025.47 g/mol
• Exact Mass: 1025.44
• IUPAC Name: 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)c1.[Ir]
• InChI: InChI=1S/C39H38NO.C19H26NSi.Ir/c1-25(26-12-9-8-10-13-26)27-18-19-40-35(22-27)34-15-11-14-33-32-17-16-28(23-36(32)41-37(33)34)29-20-30(38(2,3)4)24-31(21-29)39(5,6)7;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h8-14,16-25H,1-7H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: UTZFVXRPSRATEY-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.47
LogP ≤ 5	15.54
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 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166577760) is 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)c1.[Ir].

What is the InChIKey of 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is UTZFVXRPSRATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38NO.C19H26NSi.Ir/c1-25(26-12-9-8-10-13-26)27-18-19-40-35(22-27)34-15-11-14-33-32-17-16-28(23-36(32)41-37(33)34)29-20-30(38(2,3)4)24-31(21-29)39(5,6)7;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h8-14,16-25H,1-7H3;7-10,12,14H,13H2,1-6H3;/q2*-1;.

What are the key properties of 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1025.47 g/mol, XLogP of 15.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-(1-phenylethyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166577760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).