2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C38H31FIrN2SSi-2 — CID 164712128

About 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 164712128) has the molecular formula C38H31FIrN2SSi-2 and a molecular weight of 787.05 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 164712128
• Molecular Formula: C38H31FIrN2SSi-2
• Molecular Weight: 787.05 g/mol
• Exact Mass: 787.16
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.Cc1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C24H16NS.C14H15FNSi.Ir/c1-16-14-22(25-15-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h2-11,13-15H,1H3;4,6-10H,1-3H3;/q2*-1
• InChIKey: SCOPSVJSHRKSTB-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.05
LogP ≤ 5	10.12
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-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 164712128) is 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.Cc1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1-c1ccccc1.[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is SCOPSVJSHRKSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NS.C14H15FNSi.Ir/c1-16-14-22(25-15-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h2-11,13-15H,1H3;4,6-10H,1-3H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 787.05 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 164712128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).