3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C39H40IrN2OSi-2 — CID 176822649

About 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 176822649) has the molecular formula C39H40IrN2OSi-2 and a molecular weight of 773.07 g/mol. Its IUPAC name is 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 176822649
• Molecular Formula: C39H40IrN2OSi-2
• Molecular Weight: 773.07 g/mol
• Exact Mass: 773.26
• IUPAC Name: 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3[c-]ccc4c3oc3ccccc34)ncc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C25H24NO.C14H16NSi.Ir/c1-24(2)12-13-25(3,4)20-15-26-21(14-19(20)24)18-10-7-9-17-16-8-5-6-11-22(16)27-23(17)18;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-9,11,14-15H,12-13H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: FGVQSYFDMABSQX-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.07
LogP ≤ 5	9.89
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 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 176822649) is 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC1(C)CCC(C)(C)c2cc(-c3[c-]ccc4c3oc3ccccc34)ncc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is FGVQSYFDMABSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO.C14H16NSi.Ir/c1-24(2)12-13-25(3,4)20-15-26-21(14-19(20)24)18-10-7-9-17-16-8-5-6-11-22(16)27-23(17)18;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-9,11,14-15H,12-13H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 773.07 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 176822649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).