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

C29H23FIrN3 — CID 168821850

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

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+) (PubChem CID 168821850) has the molecular formula C29H23FIrN3 and a molecular weight of 624.74 g/mol. Its IUPAC name is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+)
• PubChem CID: 168821850
• Molecular Formula: C29H23FIrN3
• Molecular Weight: 624.74 g/mol
• Exact Mass: 625.15
• IUPAC Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+)
• SMILES: Cc1cnc(-c2[c-]ccc(F)c2)cc1-c1ccccc1.[Ir+3].[c-]1cccc2c1C1[N-]C=CN1CC2
• InChI: InChI=1S/C18H13FN.C11H10N2.Ir/c1-13-12-20-18(15-8-5-9-16(19)10-15)11-17(13)14-6-3-2-4-7-14;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-7,9-12H,1H3;1-3,6,8,11H,5,7H2;/q-1;-2;+3
• InChIKey: LBNMCFPXICOCKI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 30.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+) (CID 168821850) is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+).

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

The canonical SMILES for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+) is Cc1cnc(-c2[c-]ccc(F)c2)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;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+)?

The InChIKey is LBNMCFPXICOCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN.C11H10N2.Ir/c1-13-12-20-18(15-8-5-9-16(19)10-15)11-17(13)14-6-3-2-4-7-14;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-7,9-12H,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;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+)?

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+) has a molecular weight of 624.74 g/mol, XLogP of 6.86, 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;2-(3-fluorobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;iridium(3+) is sourced from PubChem (CID 168821850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).