2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)

C130H92Ir2N10O2S2 — CID 158614271

About 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)

2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole) (PubChem CID 158614271) has the molecular formula C130H92Ir2N10O2S2 and a molecular weight of 2274.80 g/mol. Its IUPAC name is 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole).

Molecular Properties

• Compound Name: 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)
• PubChem CID: 158614271
• Molecular Formula: C130H92Ir2N10O2S2
• Molecular Weight: 2274.80 g/mol
• Exact Mass: 2274.61
• IUPAC Name: 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)
• SMILES: Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Ir+3].[Ir+3].[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ncco1.[c-]1ccc(-c2ccc3c(c2)sc2ccccc23)cc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1
• InChI: InChI=1S/2C23H19N2.2C21H15N2.C21H12NO2.C21H12NS2.2Ir/c2*1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;2*1-3-7-17(8-4-1)18-11-13-19(14-12-18)20-15-22-23(16-20)21-9-5-2-6-10-21;2*1-2-7-19-17(6-1)18-9-8-15(13-20(18)24-19)14-4-3-5-16(12-14)21-22-10-11-23-21;;/h2*3-11,13-16H,1-2H3;2*1-9,11-16H;2*1-4,6-13H;;/q6*-1;2*+3
• InChIKey: SOBBBIMKTQHXJC-UHFFFAOYSA-N
• XLogP: 33.61
• TPSA: 123.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.80
LogP ≤ 5	33.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)?

The IUPAC name of 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole) (CID 158614271) is 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole).

What is the SMILES notation for 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)?

The canonical SMILES for 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole) is Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Ir+3].[Ir+3].[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ncco1.[c-]1ccc(-c2ccc3c(c2)sc2ccccc23)cc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1.

What is the InChIKey of 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)?

The InChIKey is SOBBBIMKTQHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19N2.2C21H15N2.C21H12NO2.C21H12NS2.2Ir/c2*1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;2*1-3-7-17(8-4-1)18-11-13-19(14-12-18)20-15-22-23(16-20)21-9-5-2-6-10-21;2*1-2-7-19-17(6-1)18-9-8-15(13-20(18)24-19)14-4-3-5-16(12-14)21-22-10-11-23-21;;/h2*3-11,13-16H,1-2H3;2*1-9,11-16H;2*1-4,6-13H;;/q6*-1;2*+3.

What are the key properties of 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole)?

2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole) has a molecular weight of 2274.80 g/mol, XLogP of 33.61, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-1,3-thiazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));bis(1-phenyl-4-(4-phenylphenyl)pyrazole) is sourced from PubChem (CID 158614271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).