2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine

C40H41IrN3O-2 — CID 140676918

About 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine

2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine (PubChem CID 140676918) has the molecular formula C40H41IrN3O-2 and a molecular weight of 772.01 g/mol. Its IUPAC name is 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine
• PubChem CID: 140676918
• Molecular Formula: C40H41IrN3O-2
• Molecular Weight: 772.01 g/mol
• Exact Mass: 772.29
• IUPAC Name: 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine
• SMILES: CC(C)(C)c1cnc(-c2[c-]cc3c(c2)C(C)(C)OC32CCCC2)cn1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C22H27N2O.C18H14N.Ir/c1-20(2,3)19-14-23-18(13-24-19)15-8-9-16-17(12-15)21(4,5)25-22(16)10-6-7-11-22;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;/h9,12-14H,6-7,10-11H2,1-5H3;2-10,12-13H,1H3;/q2*-1
• InChIKey: JYFBMVHRTNGQLX-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine?

The IUPAC name of 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine (CID 140676918) is 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine.

What is the SMILES notation for 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine?

The canonical SMILES for 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine is CC(C)(C)c1cnc(-c2[c-]cc3c(c2)C(C)(C)OC32CCCC2)cn1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir].

What is the InChIKey of 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine?

The InChIKey is JYFBMVHRTNGQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O.C18H14N.Ir/c1-20(2,3)19-14-23-18(13-24-19)15-8-9-16-17(12-15)21(4,5)25-22(16)10-6-7-11-22;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;/h9,12-14H,6-7,10-11H2,1-5H3;2-10,12-13H,1H3;/q2*-1;.

What are the key properties of 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine?

2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine has a molecular weight of 772.01 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-(3,3-dimethylspiro[6H-2-benzofuran-6-ide-1,1'-cyclopentane]-5-yl)pyrazine;iridium;4-methyl-5-phenyl-2-phenylpyridine is sourced from PubChem (CID 140676918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).