1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole

C81H51Ir5N10O2S2-5 — CID 161196118

About 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole

1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole (PubChem CID 161196118) has the molecular formula C81H51Ir5N10O2S2-5 and a molecular weight of 2221.59 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole.

Molecular Properties

• Compound Name: 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole
• PubChem CID: 161196118
• Molecular Formula: C81H51Ir5N10O2S2-5
• Molecular Weight: 2221.59 g/mol
• Exact Mass: 2224.18
• IUPAC Name: 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole
• SMILES: [Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-n1cccn1)sc1ccccc12.[c-]1ccc2c(oc3ccccc32)c1-n1cc(-c2ccccc2)cn1.[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.[c-]1ccc2c(sc3ccccc32)c1-n1cccn1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1
• InChI: InChI=1S/C21H13N2O.C15H9N2O.2C15H9N2S.C15H11N2.5Ir/c1-2-7-15(8-3-1)16-13-22-23(14-16)19-11-6-10-18-17-9-4-5-12-20(17)24-21(18)19;2*1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;1-2-5-14-12(4-1)13-7-6-11(10-15(13)18-14)17-9-3-8-16-17;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;;;;;/h1-10,12-14H;2*1-6,8-10H;1-5,7-10H;1-9,11-12H;;;;;/q5*-1
• InChIKey: QPBMKKLVVWRBEC-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 115.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.59
LogP ≤ 5	20.22
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 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole?

The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole (CID 161196118) is 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole.

What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole?

The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole is [Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-n1cccn1)sc1ccccc12.[c-]1ccc2c(oc3ccccc32)c1-n1cc(-c2ccccc2)cn1.[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.[c-]1ccc2c(sc3ccccc32)c1-n1cccn1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.

What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole?

The InChIKey is QPBMKKLVVWRBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N2O.C15H9N2O.2C15H9N2S.C15H11N2.5Ir/c1-2-7-15(8-3-1)16-13-22-23(14-16)19-11-6-10-18-17-9-4-5-12-20(17)24-21(18)19;2*1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;1-2-5-14-12(4-1)13-7-6-11(10-15(13)18-14)17-9-3-8-16-17;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;;;;;/h1-10,12-14H;2*1-6,8-10H;1-5,7-10H;1-9,11-12H;;;;;/q5*-1;;;;;.

What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole?

1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole has a molecular weight of 2221.59 g/mol, XLogP of 20.22, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(2H-dibenzothiophen-2-id-3-yl)pyrazole;1-(3H-dibenzothiophen-3-id-4-yl)pyrazole;pentakis(iridium);4-phenyl-1-phenylpyrazole is sourced from PubChem (CID 161196118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).