4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol

C35H27FIrN3O- — CID 171730693

About 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol

4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol (PubChem CID 171730693) has the molecular formula C35H27FIrN3O- and a molecular weight of 716.84 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
• PubChem CID: 171730693
• Molecular Formula: C35H27FIrN3O-
• Molecular Weight: 716.84 g/mol
• Exact Mass: 717.18
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
• SMILES: Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cn1c(-c2ccccc2O)nc2ccccc21.[Ir]
• InChI: InChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-11H,1-2H3;2-9,17H,1H3;/q-1
• InChIKey: PYHFOSAZLHOBCE-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
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 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol (CID 171730693) is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol is Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cn1c(-c2ccccc2O)nc2ccccc21.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?

The InChIKey is PYHFOSAZLHOBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-11H,1-2H3;2-9,17H,1H3;/q-1;;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?

4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol has a molecular weight of 716.84 g/mol, XLogP of 8.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 171730693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).