1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile

C88H69FIr5N17O2S3-5 — CID 158080350

About 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile

1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile (PubChem CID 158080350) has the molecular formula C88H69FIr5N17O2S3-5 and a molecular weight of 2472.92 g/mol. Its IUPAC name is 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
• PubChem CID: 158080350
• Molecular Formula: C88H69FIr5N17O2S3-5
• Molecular Weight: 2472.92 g/mol
• Exact Mass: 2475.31
• IUPAC Name: 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cc(C#N)nn1-c1[c-]scc1F.Cc1cc(C)c(-n2cc(C#N)nc2-c2[c-]sc3ccccc23)c(C)c1.Cc1cc(C)c(-n2cc(C#N)nc2-c2[c-]scc2)c(C)c1.Cc1cc(C)c(-n2cc(C#N)nc2-n2[c-]c3ccoc3n2)c(C)c1.N#Cc1ccn(-c2[c-]oc3ccccc23)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H16N3S.C20H19FN3S.C18H14N5O.C17H14N3S.C12H6N3O.5Ir/c1-13-8-14(2)20(15(3)9-13)24-11-16(10-22)23-21(24)18-12-25-19-7-5-4-6-17(18)19;1-12(2)15-6-5-7-16(13(3)4)20(15)18-8-14(9-22)23-24(18)19-11-25-10-17(19)21;1-11-6-12(2)16(13(3)7-11)22-10-15(8-19)20-18(22)23-9-14-4-5-24-17(14)21-23;1-11-6-12(2)16(13(3)7-11)20-9-15(8-18)19-17(20)14-4-5-21-10-14;13-7-9-5-6-15(14-9)11-8-16-12-4-2-1-3-10(11)12;;;;;/h4-9,11H,1-3H3;5-8,10,12-13H,1-4H3;4-7,10H,1-3H3;4-7,9H,1-3H3;1-6H;;;;;/q5*-1
• InChIKey: UTGBQEBXMVHIRK-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 252.15 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.92
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile?

The IUPAC name of 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile (CID 158080350) is 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile.

What is the SMILES notation for 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile?

The canonical SMILES for 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile is CC(C)c1cccc(C(C)C)c1-c1cc(C#N)nn1-c1[c-]scc1F.Cc1cc(C)c(-n2cc(C#N)nc2-c2[c-]sc3ccccc23)c(C)c1.Cc1cc(C)c(-n2cc(C#N)nc2-c2[c-]scc2)c(C)c1.Cc1cc(C)c(-n2cc(C#N)nc2-n2[c-]c3ccoc3n2)c(C)c1.N#Cc1ccn(-c2[c-]oc3ccccc23)n1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile?

The InChIKey is UTGBQEBXMVHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N3S.C20H19FN3S.C18H14N5O.C17H14N3S.C12H6N3O.5Ir/c1-13-8-14(2)20(15(3)9-13)24-11-16(10-22)23-21(24)18-12-25-19-7-5-4-6-17(18)19;1-12(2)15-6-5-7-16(13(3)4)20(15)18-8-14(9-22)23-24(18)19-11-25-10-17(19)21;1-11-6-12(2)16(13(3)7-11)22-10-15(8-19)20-18(22)23-9-14-4-5-24-17(14)21-23;1-11-6-12(2)16(13(3)7-11)20-9-15(8-18)19-17(20)14-4-5-21-10-14;13-7-9-5-6-15(14-9)11-8-16-12-4-2-1-3-10(11)12;;;;;/h4-9,11H,1-3H3;5-8,10,12-13H,1-4H3;4-7,10H,1-3H3;4-7,9H,1-3H3;1-6H;;;;;/q5*-1;;;;;.

What are the key properties of 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile?

1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile has a molecular weight of 2472.92 g/mol, XLogP of 20.89, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile is sourced from PubChem (CID 158080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).