2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine

C117H103Ir5N12O2S3-5 — CID 157492878

About 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine

2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine (PubChem CID 157492878) has the molecular formula C117H103Ir5N12O2S3-5 and a molecular weight of 2766.48 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine.

Molecular Properties

• Compound Name: 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine
• PubChem CID: 157492878
• Molecular Formula: C117H103Ir5N12O2S3-5
• Molecular Weight: 2766.48 g/mol
• Exact Mass: 2768.57
• IUPAC Name: 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine
• SMILES: Cc1cc(C)c(-c2c3c(nn2-c2[c-]ccc4c2OCC4)CCCC3)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2SCC3)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]cnc3c2OC(C)C3C)c(C)c1.Cc1ccccc1-n1ccnc1-c1[c-]ccc2cc(-c3cccnc3)sc12.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-n1nccc1-c1ccccc1)SC(c1ccccc1)C2c1ccccc1
• InChI: InChI=1S/C29H21N2S.C24H25N2O.C23H16N3S.C21H22N3O.C20H19N2S.5Ir/c1-4-11-21(12-5-1)25-19-20-30-31(25)26-18-10-17-24-27(22-13-6-2-7-14-22)28(32-29(24)26)23-15-8-3-9-16-23;1-15-13-16(2)22(17(3)14-15)23-19-8-4-5-9-20(19)25-26(23)21-10-6-7-18-11-12-27-24(18)21;1-16-6-2-3-10-20(16)26-13-12-25-23(26)19-9-4-7-17-14-21(27-22(17)19)18-8-5-11-24-15-18;1-12-10-13(2)19(14(3)11-12)17-7-9-23-24(17)18-6-8-22-20-15(4)16(5)25-21(18)20;1-13-11-14(2)19(15(3)12-13)17-7-9-21-22(17)18-6-4-5-16-8-10-23-20(16)18;;;;;/h1-17,19-20,27-28H;6-7,13-14H,4-5,8-9,11-12H2,1-3H3;2-8,10-15H,1H3;7-11,15-16H,1-5H3;4-5,7,9,11-12H,8,10H2,1-3H3;;;;;/q5*-1
• InChIKey: POEPXDOEUKUVPI-UHFFFAOYSA-N
• XLogP: 27.77
• TPSA: 133.34 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2766.48
LogP ≤ 5	27.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine?

The IUPAC name of 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine (CID 157492878) is 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine.

What is the SMILES notation for 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine?

The canonical SMILES for 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine is Cc1cc(C)c(-c2c3c(nn2-c2[c-]ccc4c2OCC4)CCCC3)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2SCC3)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]cnc3c2OC(C)C3C)c(C)c1.Cc1ccccc1-n1ccnc1-c1[c-]ccc2cc(-c3cccnc3)sc12.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-n1nccc1-c1ccccc1)SC(c1ccccc1)C2c1ccccc1.

What is the InChIKey of 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine?

The InChIKey is POEPXDOEUKUVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N2S.C24H25N2O.C23H16N3S.C21H22N3O.C20H19N2S.5Ir/c1-4-11-21(12-5-1)25-19-20-30-31(25)26-18-10-17-24-27(22-13-6-2-7-14-22)28(32-29(24)26)23-15-8-3-9-16-23;1-15-13-16(2)22(17(3)14-15)23-19-8-4-5-9-20(19)25-26(23)21-10-6-7-18-11-12-27-24(18)21;1-16-6-2-3-10-20(16)26-13-12-25-23(26)19-9-4-7-17-14-21(27-22(17)19)18-8-5-11-24-15-18;1-12-10-13(2)19(14(3)11-12)17-7-9-23-24(17)18-6-8-22-20-15(4)16(5)25-21(18)20;1-13-11-14(2)19(15(3)12-13)17-7-9-21-22(17)18-6-4-5-16-8-10-23-20(16)18;;;;;/h1-17,19-20,27-28H;6-7,13-14H,4-5,8-9,11-12H2,1-3H3;2-8,10-15H,1H3;7-11,15-16H,1-5H3;4-5,7,9,11-12H,8,10H2,1-3H3;;;;;/q5*-1;;;;;.

What are the key properties of 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine?

2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine has a molecular weight of 2766.48 g/mol, XLogP of 27.77, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine is sourced from PubChem (CID 157492878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).