iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide

C27H20F3IrN5-2 — CID 58163214

About iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide

iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 58163214) has the molecular formula C27H20F3IrN5-2 and a molecular weight of 663.70 g/mol. Its IUPAC name is iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide.

Molecular Properties

• Compound Name: iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide
• PubChem CID: 58163214
• Molecular Formula: C27H20F3IrN5-2
• Molecular Weight: 663.70 g/mol
• Exact Mass: 664.13
• IUPAC Name: iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide
• SMILES: Cc1ccc2c(c1)c1ccc[c-]c1c1nc(C)c(C)n21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C18H15N2.C9H5F3N3.Ir/c1-11-8-9-17-16(10-11)14-6-4-5-7-15(14)18-19-12(2)13(3)20(17)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h4-6,8-10H,1-3H3;1-5H;/q2*-1
• InChIKey: QTTPAFZTOXHQCF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 57.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	6.48
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 iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide?

The IUPAC name of iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide (CID 58163214) is iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide.

What is the SMILES notation for iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide?

The canonical SMILES for iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide is Cc1ccc2c(c1)c1ccc[c-]c1c1nc(C)c(C)n21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

What is the InChIKey of iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide?

The InChIKey is QTTPAFZTOXHQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C9H5F3N3.Ir/c1-11-8-9-17-16(10-11)14-6-4-5-7-15(14)18-19-12(2)13(3)20(17)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h4-6,8-10H,1-3H3;1-5H;/q2*-1;.

What are the key properties of iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide?

iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide has a molecular weight of 663.70 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,3,7-trimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide is sourced from PubChem (CID 58163214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).