1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium

C44H50IrN3O- — CID 170531582

About 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium (PubChem CID 170531582) has the molecular formula C44H50IrN3O- and a molecular weight of 829.12 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium
• PubChem CID: 170531582
• Molecular Formula: C44H50IrN3O-
• Molecular Weight: 829.12 g/mol
• Exact Mass: 829.36
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium
• SMILES: Cc1[c-]c(-c2nccc3cc(C(C)C)c(C)cc23)cc(C)c1.Cc1nc(-c2ccccc2O)n(-c2c(C(C)C)cccc2C(C)C)c1C.[Ir]
• InChI: InChI=1S/C23H28N2O.C21H22N.Ir/c1-14(2)18-11-9-12-19(15(3)4)22(18)25-17(6)16(5)24-23(25)20-10-7-8-13-21(20)26;1-13(2)19-12-17-6-7-22-21(20(17)11-16(19)5)18-9-14(3)8-15(4)10-18;/h7-15,26H,1-6H3;6-9,11-13H,1-5H3;/q;-1
• InChIKey: ANAFFKITFFAHLN-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.12
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium (CID 170531582) is 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium is Cc1[c-]c(-c2nccc3cc(C(C)C)c(C)cc23)cc(C)c1.Cc1nc(-c2ccccc2O)n(-c2c(C(C)C)cccc2C(C)C)c1C.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium?

The InChIKey is ANAFFKITFFAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O.C21H22N.Ir/c1-14(2)18-11-9-12-19(15(3)4)22(18)25-17(6)16(5)24-23(25)20-10-7-8-13-21(20)26;1-13(2)19-12-17-6-7-22-21(20(17)11-16(19)5)18-9-14(3)8-15(4)10-18;/h7-15,26H,1-6H3;6-9,11-13H,1-5H3;/q;-1;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium has a molecular weight of 829.12 g/mol, XLogP of 11.86, 6 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)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium is sourced from PubChem (CID 170531582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).