1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol

C31H25FIrN3O- — CID 171730748

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol (PubChem CID 171730748) has the molecular formula C31H25FIrN3O- and a molecular weight of 666.78 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol
• PubChem CID: 171730748
• Molecular Formula: C31H25FIrN3O-
• Molecular Weight: 666.78 g/mol
• Exact Mass: 667.16
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol
• SMILES: Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.Cn1ccnc1-c1ccccc1O.[Ir]
• InChI: InChI=1S/C21H15FN.C10H10N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-23-21)12-19(22)17-5-3-4-6-18(17)20;1-12-7-6-11-10(12)8-4-2-3-5-9(8)13;/h3-10,12H,1-2H3;2-7,13H,1H3;/q-1
• InChIKey: ADQLGUFQJPXPEW-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol (CID 171730748) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol is Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.Cn1ccnc1-c1ccccc1O.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?

The InChIKey is ADQLGUFQJPXPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN.C10H10N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-23-21)12-19(22)17-5-3-4-6-18(17)20;1-12-7-6-11-10(12)8-4-2-3-5-9(8)13;/h3-10,12H,1-2H3;2-7,13H,1H3;/q-1;;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol has a molecular weight of 666.78 g/mol, XLogP of 7.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol is sourced from PubChem (CID 171730748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).