[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide

C52H50FIrN5OSi-2 — CID 176644269

About [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide

[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide (PubChem CID 176644269) has the molecular formula C52H50FIrN5OSi-2 and a molecular weight of 1006.34 g/mol. Its IUPAC name is [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide.

Molecular Properties

• Compound Name: [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide
• PubChem CID: 176644269
• Molecular Formula: C52H50FIrN5OSi-2
• Molecular Weight: 1006.34 g/mol
• Exact Mass: 1006.38
• IUPAC Name: [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide
• SMILES: [2H]C([2H])([2H])c1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1F.[2H]C([2H])([2H])c1ccc2c(n1)oc1cc[c-]c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
• InChI: InChI=1S/C37H33N4O.C15H17FNSi.Ir/c1-21(2)29-19-26(25-11-8-7-9-12-25)20-30(22(3)4)35(29)41-34-24(6)38-18-17-31(34)40-36(41)27-13-10-14-32-33(27)28-16-15-23(5)39-37(28)42-32;1-11-6-5-7-13(15(11)16)14-9-8-12(10-17-14)18(2,3)4;/h7-12,14-22H,1-6H3;5-6,8-10H,1-4H3;/q2*-1;/i5D3;1D3
• InChIKey: SXNVCLSTCDUJCZ-CRFOFUJUSA-N
• XLogP: 13.25
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.34
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide?

The IUPAC name of [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide (CID 176644269) is [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide.

What is the SMILES notation for [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide?

The canonical SMILES for [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide is [2H]C([2H])([2H])c1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1F.[2H]C([2H])([2H])c1ccc2c(n1)oc1cc[c-]c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir].

What is the InChIKey of [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide?

The InChIKey is SXNVCLSTCDUJCZ-CRFOFUJUSA-N. The full InChI is InChI=1S/C37H33N4O.C15H17FNSi.Ir/c1-21(2)29-19-26(25-11-8-7-9-12-25)20-30(22(3)4)35(29)41-34-24(6)38-18-17-31(34)40-36(41)27-13-10-14-32-33(27)28-16-15-23(5)39-37(28)42-32;1-11-6-5-7-13(15(11)16)14-9-8-12(10-17-14)18(2,3)4;/h7-12,14-22H,1-6H3;5-6,8-10H,1-4H3;/q2*-1;/i5D3;1D3;.

What are the key properties of [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide?

[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide has a molecular weight of 1006.34 g/mol, XLogP of 13.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;5-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2-(trideuteriomethyl)-6H-[1]benzofuro[2,3-b]pyridin-6-ide is sourced from PubChem (CID 176644269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).