8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole

C₁₀₉H₁₀₁Ir₅N₁₄O₄S₃-5 — CID 159480357

About 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole

8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole (PubChem CID 159480357) has the molecular formula C₁₀₉H₁₀₁Ir₅N₁₄O₄S₃-5 and a molecular weight of 2728.39 g/mol. Its IUPAC name is 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole.

Molecular Properties

• Compound Name: 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole
• PubChem CID: 159480357
• Molecular Formula: C₁₀₉H₁₀₁Ir₅N₁₄O₄S₃-5
• Molecular Weight: 2728.39 g/mol
• Exact Mass: 2730.55
• IUPAC Name: 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole
• SMILES: Cc1cc(C)c(-c2c(C)cnn2-c2[c-]ccc3c2OC(C)N3c2ccc(C)s2)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2OCCC3)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2SCCS3)c(C)c1.Cc1cc(C)c(-c2ncnn2-c2[c-]ccc3oc(C(C)C)nc23)c(C)c1.Cc1cnn(-c2[c-]ccc3cccnc23)c1-c1cc2ccccc2o1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H26N3OS.C21H21N4O.C21H14N3O.C21H21N2O.C20H19N2S2.5Ir/c1-15-12-16(2)24(17(3)13-15)25-18(4)14-27-29(25)22-9-7-8-21-26(22)30-20(6)28(21)23-11-10-19(5)31-23;1-12(2)21-24-19-16(7-6-8-17(19)26-21)25-20(22-11-23-25)18-14(4)9-13(3)10-15(18)5;1-14-13-23-24(17-9-4-7-15-8-5-11-22-20(15)17)21(14)19-12-16-6-2-3-10-18(16)25-19;1-14-12-15(2)20(16(3)13-14)18-9-10-22-23(18)19-8-4-6-17-7-5-11-24-21(17)19;1-13-11-14(2)19(15(3)12-13)16-7-8-21-22(16)17-5-4-6-18-20(17)24-10-9-23-18;;;;;/h7-8,10-14,20H,1-6H3;6,8-12H,1-5H3;2-8,10-13H,1H3;4,6,9-10,12-13H,5,7,11H2,1-3H3;4,6-8,11-12H,9-10H2,1-3H3;;;;;/q5*-1
• InChIKey: ZMSZOGKCOFKDBN-UHFFFAOYSA-N
• XLogP: 26.73
• TPSA: 175.75 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2728.39
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole?

The IUPAC name of 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole (CID 159480357) is 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole.

What is the SMILES notation for 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole?

The canonical SMILES for 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole is Cc1cc(C)c(-c2c(C)cnn2-c2[c-]ccc3c2OC(C)N3c2ccc(C)s2)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2OCCC3)c(C)c1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2SCCS3)c(C)c1.Cc1cc(C)c(-c2ncnn2-c2[c-]ccc3oc(C(C)C)nc23)c(C)c1.Cc1cnn(-c2[c-]ccc3cccnc23)c1-c1cc2ccccc2o1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole?

The InChIKey is ZMSZOGKCOFKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3OS.C21H21N4O.C21H14N3O.C21H21N2O.C20H19N2S2.5Ir/c1-15-12-16(2)24(17(3)13-15)25-18(4)14-27-29(25)22-9-7-8-21-26(22)30-20(6)28(21)23-11-10-19(5)31-23;1-12(2)21-24-19-16(7-6-8-17(19)26-21)25-20(22-11-23-25)18-14(4)9-13(3)10-15(18)5;1-14-13-23-24(17-9-4-7-15-8-5-11-22-20(15)17)21(14)19-12-16-6-2-3-10-18(16)25-19;1-14-12-15(2)20(16(3)13-14)18-9-10-22-23(18)19-8-4-6-17-7-5-11-24-21(17)19;1-13-11-14(2)19(15(3)12-13)16-7-8-21-22(16)17-5-4-6-18-20(17)24-10-9-23-18;;;;;/h7-8,10-14,20H,1-6H3;6,8-12H,1-5H3;2-8,10-13H,1H3;4,6,9-10,12-13H,5,7,11H2,1-3H3;4,6-8,11-12H,9-10H2,1-3H3;;;;;/q5*-1;;;;;.

What are the key properties of 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole?

8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole has a molecular weight of 2728.39 g/mol, XLogP of 26.73, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(1-benzofuran-2-yl)-4-methylpyrazol-1-yl]-7H-quinolin-7-ide;1-(3,6-dihydro-2H-1,4-benzodithiin-6-id-5-yl)-5-(2,4,6-trimethylphenyl)pyrazole;pentakis(iridium);2-methyl-3-(5-methylthiophen-2-yl)-7-[4-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-2,6-dihydro-1,3-benzoxazol-6-ide;2-propan-2-yl-4-[5-(2,4,6-trimethylphenyl)-1,2,4-triazol-1-yl]-5H-1,3-benzoxazol-5-ide;1-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-5-(2,4,6-trimethylphenyl)pyrazole is sourced from PubChem (CID 159480357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159480357 — identifiers, structure, computed properties (public domain)

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