1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide

C43H40IrN5 — CID 140810179

About 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide

1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide (PubChem CID 140810179) has the molecular formula C43H40IrN5 and a molecular weight of 819.05 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
• PubChem CID: 140810179
• Molecular Formula: C43H40IrN5
• Molecular Weight: 819.05 g/mol
• Exact Mass: 819.29
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)[CH-]1.[Ir+3]
• InChI: InChI=1S/C22H17N3.C21H23N2.Ir/c1-23-13-14-24(16-23)18-11-12-22-20(15-18)19-9-5-6-10-21(19)25(22)17-7-3-2-4-8-17;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h2-10,12-16H,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3
• InChIKey: DPPPFMLFGNHJQJ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.05
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide (CID 140810179) is 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)[CH-]1.[Ir+3].

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide?

The InChIKey is DPPPFMLFGNHJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3.C21H23N2.Ir/c1-23-13-14-24(16-23)18-11-12-22-20(15-18)19-9-5-6-10-21(19)25(22)17-7-3-2-4-8-17;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h2-10,12-16H,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide?

1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide has a molecular weight of 819.05 g/mol, XLogP of 10.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide is sourced from PubChem (CID 140810179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).