1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine

C119H121Ir5N14O6S4-5 — CID 160625559

About 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine

1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine (PubChem CID 160625559) has the molecular formula C119H121Ir5N14O6S4-5 and a molecular weight of 2932.72 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine
• PubChem CID: 160625559
• Molecular Formula: C119H121Ir5N14O6S4-5
• Molecular Weight: 2932.72 g/mol
• Exact Mass: 2934.67
• IUPAC Name: 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine
• SMILES: CC(=O)C=C(C)O.Cc1cc(C)c(-n2c(-c3[c-]ccc4c3OCCC4)nc(C)c2C)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc3c2OCCN3c2cccs2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cnc3c2SCCS3)c(C)c1.Cc1ccc(-n2c(-c3[c-]cc(-c4c(C)cccc4C)c4c3OCCO4)nc(C)c2C)c(C)c1.Cc1nc(C)c(-n2ccnc2-c2[c-]ccc3c2SCCC3)c(C)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C29H29N2O2.C24H22N3OS.C23H25N2O.C19H19N4S.C19H18N3S2.C5H8O2.5Ir/c1-17-10-13-25(20(4)16-17)31-22(6)21(5)30-29(31)24-12-11-23(27-28(24)33-15-14-32-27)26-18(2)8-7-9-19(26)3;1-16-14-17(2)22(18(3)15-16)27-10-9-25-24(27)19-6-4-7-20-23(19)28-12-11-26(20)21-8-5-13-29-21;1-14-12-15(2)21(16(3)13-14)25-18(5)17(4)24-23(25)20-10-6-8-19-9-7-11-26-22(19)20;1-12-17(13(2)22-14(3)21-12)23-10-9-20-19(23)16-8-4-6-15-7-5-11-24-18(15)16;1-12-10-13(2)16(14(3)11-12)22-7-6-20-18(22)15-4-5-21-19-17(15)23-8-9-24-19;1-4(6)3-5(2)7;;;;;/h7-11,13,16H,14-15H2,1-6H3;4-5,7-10,13-15H,11-12H2,1-3H3;6,8,12-13H,7,9,11H2,1-5H3;4,6,9-10H,5,7,11H2,1-3H3;5-7,10-11H,8-9H2,1-3H3;3,6H,1-2H3;;;;;/q5*-1
• InChIKey: AIBHYPDEHLFPNG-UHFFFAOYSA-N
• XLogP: 27.67
• TPSA: 205.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2932.72
LogP ≤ 5	27.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine?

The IUPAC name of 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine (CID 160625559) is 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine?

The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine is CC(=O)C=C(C)O.Cc1cc(C)c(-n2c(-c3[c-]ccc4c3OCCC4)nc(C)c2C)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc3c2OCCN3c2cccs2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cnc3c2SCCS3)c(C)c1.Cc1ccc(-n2c(-c3[c-]cc(-c4c(C)cccc4C)c4c3OCCO4)nc(C)c2C)c(C)c1.Cc1nc(C)c(-n2ccnc2-c2[c-]ccc3c2SCCC3)c(C)n1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine?

The InChIKey is AIBHYPDEHLFPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O2.C24H22N3OS.C23H25N2O.C19H19N4S.C19H18N3S2.C5H8O2.5Ir/c1-17-10-13-25(20(4)16-17)31-22(6)21(5)30-29(31)24-12-11-23(27-28(24)33-15-14-32-27)26-18(2)8-7-9-19(26)3;1-16-14-17(2)22(18(3)15-16)27-10-9-25-24(27)19-6-4-7-20-23(19)28-12-11-26(20)21-8-5-13-29-21;1-14-12-15(2)21(16(3)13-14)25-18(5)17(4)24-23(25)20-10-6-8-19-9-7-11-26-22(19)20;1-12-17(13(2)22-14(3)21-12)23-10-9-20-19(23)16-8-4-6-15-7-5-11-24-18(15)16;1-12-10-13(2)16(14(3)11-12)22-7-6-20-18(22)15-4-5-21-19-17(15)23-8-9-24-19;1-4(6)3-5(2)7;;;;;/h7-11,13,16H,14-15H2,1-6H3;4-5,7-10,13-15H,11-12H2,1-3H3;6,8,12-13H,7,9,11H2,1-5H3;4,6,9-10H,5,7,11H2,1-3H3;5-7,10-11H,8-9H2,1-3H3;3,6H,1-2H3;;;;;/q5*-1;;;;;;.

What are the key properties of 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine?

1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine has a molecular weight of 2932.72 g/mol, XLogP of 27.67, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-2-[8-(2,6-dimethylphenyl)-3,6-dihydro-2H-1,4-benzodioxin-6-id-5-yl]-4,5-dimethylimidazole;4,5-dimethyl-2-(2,3,4,7-tetrahydrochromen-7-id-8-yl)-1-(2,4,6-trimethylphenyl)imidazole;4-hydroxypent-3-en-2-one;pentakis(iridium);4-thiophen-2-yl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-[1,4]dithiino[2,3-b]pyridin-7-ide;2,4,6-trimethyl-5-[2-(2,3,4,7-tetrahydrothiochromen-7-id-8-yl)imidazol-1-yl]pyrimidine is sourced from PubChem (CID 160625559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).