4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C40H35FGeIrN2S-2 — CID 166574006

About 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 166574006) has the molecular formula C40H35FGeIrN2S-2 and a molecular weight of 860.63 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 166574006
• Molecular Formula: C40H35FGeIrN2S-2
• Molecular Weight: 860.63 g/mol
• Exact Mass: 862.14
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(-c4ccc(F)cc4)cccc23)c1.[Ir]
• InChI: InChI=1S/C26H19FNS.C14H16GeN.Ir/c1-16(2)18-13-14-28-24(15-18)23-8-4-7-22-21-6-3-5-20(25(21)29-26(22)23)17-9-11-19(27)12-10-17;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-16H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i16D
• InChIKey: UMFHYYOISLUHLD-DGSKOHBNSA-N
• XLogP: 10.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.63
LogP ≤ 5	10.94
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 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 166574006) is 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(-c4ccc(F)cc4)cccc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is UMFHYYOISLUHLD-DGSKOHBNSA-N. The full InChI is InChI=1S/C26H19FNS.C14H16GeN.Ir/c1-16(2)18-13-14-28-24(15-18)23-8-4-7-22-21-6-3-5-20(25(21)29-26(22)23)17-9-11-19(27)12-10-17;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-16H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i16D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 860.63 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166574006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).