2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium

C50H47FGeIrN2S-2 — CID 166578115

About 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium

2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 166578115) has the molecular formula C50H47FGeIrN2S-2 and a molecular weight of 996.86 g/mol. Its IUPAC name is 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

• Compound Name: 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
• PubChem CID: 166578115
• Molecular Formula: C50H47FGeIrN2S-2
• Molecular Weight: 996.86 g/mol
• Exact Mass: 998.26
• IUPAC Name: 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]ccc(F)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3sc4cc(-c5cccc(Cc6ccccc6)c5)ccc4c3c2)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C36H32NS.C14H15FGeN.Ir/c1-24-23-37-33(20-30(24)22-36(2,3)4)29-14-16-34-32(19-29)31-15-13-28(21-35(31)38-34)27-12-8-11-26(18-27)17-25-9-6-5-7-10-25;1-16(2,3)13-7-8-14(17-10-13)11-5-4-6-12(15)9-11;/h5-13,15-16,18-21,23H,17,22H2,1-4H3;4,6-10H,1-3H3;/q2*-1;/i1D3,22D2
• InChIKey: RUFRXWHMHYQVAM-FYONCTOASA-N
• XLogP: 13.30
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.86
LogP ≤ 5	13.30
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-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium?

The IUPAC name of 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium (CID 166578115) is 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium.

What is the SMILES notation for 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium?

The canonical SMILES for 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium is C[Ge](C)(C)c1ccc(-c2[c-]ccc(F)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3sc4cc(-c5cccc(Cc6ccccc6)c5)ccc4c3c2)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium?

The InChIKey is RUFRXWHMHYQVAM-FYONCTOASA-N. The full InChI is InChI=1S/C36H32NS.C14H15FGeN.Ir/c1-24-23-37-33(20-30(24)22-36(2,3)4)29-14-16-34-32(19-29)31-15-13-28(21-35(31)38-34)27-12-8-11-26(18-27)17-25-9-6-5-7-10-25;1-16(2,3)13-7-8-14(17-10-13)11-5-4-6-12(15)9-11;/h5-13,15-16,18-21,23H,17,22H2,1-4H3;4,6-10H,1-3H3;/q2*-1;/i1D3,22D2;;.

What are the key properties of 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium?

2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 996.86 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-benzylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 166578115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).