5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine

C29H21F3IrN3 — CID 168821564

About 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine (PubChem CID 168821564) has the molecular formula C29H21F3IrN3 and a molecular weight of 660.72 g/mol. Its IUPAC name is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine
• PubChem CID: 168821564
• Molecular Formula: C29H21F3IrN3
• Molecular Weight: 660.72 g/mol
• Exact Mass: 661.13
• IUPAC Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine
• SMILES: Cc1cnc(-c2[c-]c(F)cc(F)c2F)cc1-c1ccccc1.[Ir+3].[c-]1cccc2c1C1[N-]C=CN1CC2
• InChI: InChI=1S/C18H11F3N.C11H10N2.Ir/c1-11-10-22-17(9-14(11)12-5-3-2-4-6-12)15-7-13(19)8-16(20)18(15)21;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-6,8-10H,1H3;1-3,6,8,11H,5,7H2;/q-1;-2;+3
• InChIKey: RWBQNQMMYOSTLA-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 30.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine?

The IUPAC name of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine (CID 168821564) is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine?

The canonical SMILES for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine is Cc1cnc(-c2[c-]c(F)cc(F)c2F)cc1-c1ccccc1.[Ir+3].[c-]1cccc2c1C1[N-]C=CN1CC2.

What is the InChIKey of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine?

The InChIKey is RWBQNQMMYOSTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N.C11H10N2.Ir/c1-11-10-22-17(9-14(11)12-5-3-2-4-6-12)15-7-13(19)8-16(20)18(15)21;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-6,8-10H,1H3;1-3,6,8,11H,5,7H2;/q-1;-2;+3.

What are the key properties of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine?

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine has a molecular weight of 660.72 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 168821564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).