8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium

C₄₈H₄₃FIrN₄OSi-2 — CID 156671431

About 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium

8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156671431) has the molecular formula C₄₈H₄₃FIrN₄OSi-2 and a molecular weight of 934.22 g/mol. Its IUPAC name is 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156671431
• Molecular Formula: C₄₈H₄₃FIrN₄OSi-2
• Molecular Weight: 934.22 g/mol
• Exact Mass: 934.30
• IUPAC Name: 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: Cc1cccc(C)c1-n1c(-c2[c-]ccc3c2oc2ncccc23)nc2cc3ccccc3cc21.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C(C)C)c([Si](C)(C)C)cn2)c1F.[Ir]
• InChI: InChI=1S/C30H20N3O.C18H23FNSi.Ir/c1-18-8-5-9-19(2)27(18)33-26-17-21-11-4-3-10-20(21)16-25(26)32-29(33)24-13-6-12-22-23-14-7-15-31-30(23)34-28(22)24;1-12(2)15-10-16(20-11-17(15)21(4,5)6)14-9-7-8-13(3)18(14)19;/h3-12,14-17H,1-2H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3
• InChIKey: MMNKJJXCLZXULP-UMJUAPLUSA-N
• XLogP: 12.22
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.22
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium (CID 156671431) is 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium is Cc1cccc(C)c1-n1c(-c2[c-]ccc3c2oc2ncccc23)nc2cc3ccccc3cc21.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C(C)C)c([Si](C)(C)C)cn2)c1F.[Ir].

What is the InChIKey of 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is MMNKJJXCLZXULP-UMJUAPLUSA-N. The full InChI is InChI=1S/C30H20N3O.C18H23FNSi.Ir/c1-18-8-5-9-19(2)27(18)33-26-17-21-11-4-3-10-20(21)16-25(26)32-29(33)24-13-6-12-22-23-14-7-15-31-30(23)34-28(22)24;1-12(2)15-10-16(20-11-17(15)21(4,5)6)14-9-7-8-13(3)18(14)19;/h3-12,14-17H,1-2H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3;.

What are the key properties of 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?

8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 934.22 g/mol, XLogP of 12.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2,6-dimethylphenyl)benzo[f]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156671431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156671431 — identifiers, structure, computed properties (public domain)

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