4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C122H98Ir4N10O12S4-4 — CID 161159406

About 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 161159406) has the molecular formula C122H98Ir4N10O12S4-4 and a molecular weight of 2793.32 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 161159406
• Molecular Formula: C122H98Ir4N10O12S4-4
• Molecular Weight: 2793.32 g/mol
• Exact Mass: 2794.48
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cc5c(oc6ccccc65)c4C)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cc5c(sc6ccccc65)c4C)sc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ncnc2cc(-c3ccccc3)oc12.[c-]1ccc2c(oc3ncccc32)c1-c1ncnc2cc(-c3ccccc3)sc12
• InChI: InChI=1S/C28H21N2OS.C28H21N2S2.C23H12N3O2.C23H12N3OS.4C5H8O2.4Ir/c2*1-15-9-16(2)11-19(10-15)26-28-22(29-14-30-26)13-24(32-28)25-17(3)12-21-20-7-5-6-8-23(20)31-27(21)18(25)4;1-2-6-14(7-3-1)19-12-18-22(27-19)20(26-13-25-18)17-9-4-8-15-16-10-5-11-24-23(16)28-21(15)17;1-2-6-14(7-3-1)19-12-18-22(28-19)20(26-13-25-18)17-9-4-8-15-16-10-5-11-24-23(16)27-21(15)17;4*1-4(6)3-5(2)7;;;;/h2*5-10,12-14H,1-4H3;2*1-8,10-13H;4*3,6H,1-2H3;;;;/q4*-1
• InChIKey: MCUUDNFPPLXRGR-UHFFFAOYSA-N
• XLogP: 32.30
• TPSA: 330.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2793.32
LogP ≤ 5	32.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 161159406) is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cc5c(oc6ccccc65)c4C)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cc5c(sc6ccccc65)c4C)sc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ncnc2cc(-c3ccccc3)oc12.[c-]1ccc2c(oc3ncccc32)c1-c1ncnc2cc(-c3ccccc3)sc12.

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is MCUUDNFPPLXRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2OS.C28H21N2S2.C23H12N3O2.C23H12N3OS.4C5H8O2.4Ir/c2*1-15-9-16(2)11-19(10-15)26-28-22(29-14-30-26)13-24(32-28)25-17(3)12-21-20-7-5-6-8-23(20)31-27(21)18(25)4;1-2-6-14(7-3-1)19-12-18-22(27-19)20(26-13-25-18)17-9-4-8-15-16-10-5-11-24-23(16)28-21(15)17;1-2-6-14(7-3-1)19-12-18-22(28-19)20(26-13-25-18)17-9-4-8-15-16-10-5-11-24-23(16)27-21(15)17;4*1-4(6)3-5(2)7;;;;/h2*5-10,12-14H,1-4H3;2*1-8,10-13H;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 2793.32 g/mol, XLogP of 32.30, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 161159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).