1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

C48H48IrN4S-2 — CID 58400914

About 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (PubChem CID 58400914) has the molecular formula C48H48IrN4S-2 and a molecular weight of 905.22 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.

Molecular Properties

• Compound Name: 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
• PubChem CID: 58400914
• Molecular Formula: C48H48IrN4S-2
• Molecular Weight: 905.22 g/mol
• Exact Mass: 905.32
• IUPAC Name: 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
• SMILES: CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
• InChI: InChI=1S/C27H25N2S.C21H23N2.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;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;/h5-10,12-18H,1-4H3;5-9,11-16H,1-4H3;/q2*-1
• InChIKey: SBNCSQWTWPDNQF-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.22
LogP ≤ 5	13.54
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-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (CID 58400914) is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.

What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].

What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

The InChIKey is SBNCSQWTWPDNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S.C21H23N2.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;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;/h5-10,12-18H,1-4H3;5-9,11-16H,1-4H3;/q2*-1;.

What are the key properties of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium has a molecular weight of 905.22 g/mol, XLogP of 13.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is sourced from PubChem (CID 58400914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).