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

C35H27FIrN3O- — CID 171730701

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

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol (PubChem CID 171730701) has the molecular formula C35H27FIrN3O- and a molecular weight of 719.85 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol
• PubChem CID: 171730701
• Molecular Formula: C35H27FIrN3O-
• Molecular Weight: 719.85 g/mol
• Exact Mass: 720.20
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol
• SMILES: Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.[2H]C([2H])([2H])n1c(-c2ccccc2O)nc2ccccc21.[Ir]
• InChI: InChI=1S/C21H15FN.C14H12N2O.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;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;;/i;1D3
• InChIKey: NJFDVSNOBHELLX-ICMJTWPQSA-N
• XLogP: 8.55
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	8.55
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-(trideuteriomethyl)benzimidazol-2-yl]phenol?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol (CID 171730701) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol is Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.[2H]C([2H])([2H])n1c(-c2ccccc2O)nc2ccccc21.[Ir].

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

The InChIKey is NJFDVSNOBHELLX-ICMJTWPQSA-N. The full InChI is InChI=1S/C21H15FN.C14H12N2O.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;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;;/i;1D3;.

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

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol has a molecular weight of 719.85 g/mol, XLogP of 8.55, 3 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-(trideuteriomethyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 171730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).