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

C41H32IrN3O- — CID 171730745

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

4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol (PubChem CID 171730745) has the molecular formula C41H32IrN3O- and a molecular weight of 774.94 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol
• PubChem CID: 171730745
• Molecular Formula: C41H32IrN3O-
• Molecular Weight: 774.94 g/mol
• Exact Mass: 775.22
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol
• SMILES: Cc1[c-]c(-c2nccc3c2ccc2c(C)cccc23)cc(C)c1.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.[Ir]
• InChI: InChI=1S/C22H18N.C19H14N2O.Ir/c1-14-11-15(2)13-17(12-14)22-21-8-7-18-16(3)5-4-6-19(18)20(21)9-10-23-22;22-18-13-7-4-10-15(18)19-20-16-11-5-6-12-17(16)21(19)14-8-2-1-3-9-14;/h4-12H,1-3H3;1-13,22H;/q-1
• InChIKey: LJTVDIAZYDOLAC-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	10.18
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-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol (CID 171730745) is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol.

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

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol is Cc1[c-]c(-c2nccc3c2ccc2c(C)cccc23)cc(C)c1.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.[Ir].

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

The InChIKey is LJTVDIAZYDOLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N.C19H14N2O.Ir/c1-14-11-15(2)13-17(12-14)22-21-8-7-18-16(3)5-4-6-19(18)20(21)9-10-23-22;22-18-13-7-4-10-15(18)19-20-16-11-5-6-12-17(16)21(19)14-8-2-1-3-9-14;/h4-12H,1-3H3;1-13,22H;/q-1;;.

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

4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol has a molecular weight of 774.94 g/mol, XLogP of 10.18, 3 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-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 171730745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).