6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium

C21H15FIrN3S- — CID 59359194

About 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium

6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium (PubChem CID 59359194) has the molecular formula C21H15FIrN3S- and a molecular weight of 552.65 g/mol. Its IUPAC name is 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium.

Molecular Properties

• Compound Name: 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium
• PubChem CID: 59359194
• Molecular Formula: C21H15FIrN3S-
• Molecular Weight: 552.65 g/mol
• Exact Mass: 553.06
• IUPAC Name: 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium
• SMILES: Cc1cc(C)c2c(c1)c1cc(F)c[c-]c1c1nc(-c3nccn3C)sc12.[Ir]
• InChI: InChI=1S/C21H15FN3S.Ir/c1-11-8-12(2)17-16(9-11)15-10-13(22)4-5-14(15)18-19(17)26-21(24-18)20-23-6-7-25(20)3;/h4,6-10H,1-3H3;/q-1
• InChIKey: WUPKQWIZKYMQRY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium?

The IUPAC name of 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium (CID 59359194) is 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium.

What is the SMILES notation for 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium?

The canonical SMILES for 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium is Cc1cc(C)c2c(c1)c1cc(F)c[c-]c1c1nc(-c3nccn3C)sc12.[Ir].

What is the InChIKey of 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium?

The InChIKey is WUPKQWIZKYMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN3S.Ir/c1-11-8-12(2)17-16(9-11)15-10-13(22)4-5-14(15)18-19(17)26-21(24-18)20-23-6-7-25(20)3;/h4,6-10H,1-3H3;/q-1;.

What are the key properties of 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium?

6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium has a molecular weight of 552.65 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium is sourced from PubChem (CID 59359194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).