2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

C39H33FGeIrN2S-2 — CID 164712576

About 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (PubChem CID 164712576) has the molecular formula C39H33FGeIrN2S-2 and a molecular weight of 851.64 g/mol. Its IUPAC name is 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• PubChem CID: 164712576
• Molecular Formula: C39H33FGeIrN2S-2
• Molecular Weight: 851.64 g/mol
• Exact Mass: 853.16
• IUPAC Name: 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)c3c2sc2ccccc23)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C24H15FNS.C15H18GeN.Ir/c1-15-14-26-21(13-19(15)16-7-3-2-4-8-16)17-11-12-20(25)23-18-9-5-6-10-22(18)27-24(17)23;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h2-10,12-14H,1H3;5-7,9-11H,1-4H3;/q2*-1;/i2*1D3
• InChIKey: RLIGRODIDAIWRD-CKFJQVKPSA-N
• XLogP: 10.43
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.64
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The IUPAC name of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (CID 164712576) is 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

What is the SMILES notation for 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The canonical SMILES for 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)c3c2sc2ccccc23)cc1-c1ccccc1.[Ir].

What is the InChIKey of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The InChIKey is RLIGRODIDAIWRD-CKFJQVKPSA-N. The full InChI is InChI=1S/C24H15FNS.C15H18GeN.Ir/c1-15-14-26-21(13-19(15)16-7-3-2-4-8-16)17-11-12-20(25)23-18-9-5-6-10-22(18)27-24(17)23;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h2-10,12-14H,1H3;5-7,9-11H,1-4H3;/q2*-1;/i2*1D3;.

What are the key properties of 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane has a molecular weight of 851.64 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is sourced from PubChem (CID 164712576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).