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

C28H19F3IrN3 — CID 168821846

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

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine (PubChem CID 168821846) has the molecular formula C28H19F3IrN3 and a molecular weight of 646.69 g/mol. Its IUPAC name is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
• PubChem CID: 168821846
• Molecular Formula: C28H19F3IrN3
• Molecular Weight: 646.69 g/mol
• Exact Mass: 647.12
• IUPAC Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
• SMILES: Fc1[c-]c(-c2ncccc2-c2ccccc2)c(F)cc1F.[Ir+3].[c-]1cccc2c1C1[N-]C=CN1CC2
• InChI: InChI=1S/C17H9F3N.C11H10N2.Ir/c18-14-10-16(20)15(19)9-13(14)17-12(7-4-8-21-17)11-5-2-1-3-6-11;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h1-8,10H;1-3,6,8,11H,5,7H2;/q-1;-2;+3
• InChIKey: XVDNRYISIWBGBC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 30.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	6.83
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+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?

The IUPAC name of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine (CID 168821846) is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-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+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?

The canonical SMILES for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine is Fc1[c-]c(-c2ncccc2-c2ccccc2)c(F)cc1F.[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+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?

The InChIKey is XVDNRYISIWBGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N.C11H10N2.Ir/c18-14-10-16(20)15(19)9-13(14)17-12(7-4-8-21-17)11-5-2-1-3-6-11;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h1-8,10H;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+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine?

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine has a molecular weight of 646.69 g/mol, XLogP of 6.83, 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+);3-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 168821846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).