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

C42H33FIrN3O- — CID 171730728

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

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium (PubChem CID 171730728) has the molecular formula C42H33FIrN3O- and a molecular weight of 806.96 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium
• PubChem CID: 171730728
• Molecular Formula: C42H33FIrN3O-
• Molecular Weight: 806.96 g/mol
• Exact Mass: 807.22
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium
• SMILES: Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.Cc1cccc(C)c1-n1c(-c2ccccc2O)nc2ccccc21.[Ir]
• InChI: InChI=1S/C21H15FN.C21H18N2O.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;1-14-8-7-9-15(2)20(14)23-18-12-5-4-11-17(18)22-21(23)16-10-3-6-13-19(16)24;/h3-10,12H,1-2H3;3-13,24H,1-2H3;/q-1
• InChIKey: VGGZJZLKTNFCMO-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	10.62
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;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium (CID 171730728) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium.

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

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium is Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.Cc1cccc(C)c1-n1c(-c2ccccc2O)nc2ccccc21.[Ir].

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

The InChIKey is VGGZJZLKTNFCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN.C21H18N2O.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;1-14-8-7-9-15(2)20(14)23-18-12-5-4-11-17(18)22-21(23)16-10-3-6-13-19(16)24;/h3-10,12H,1-2H3;3-13,24H,1-2H3;/q-1;;.

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

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium has a molecular weight of 806.96 g/mol, XLogP of 10.62, 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;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium is sourced from PubChem (CID 171730728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).