4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)

C188H236F7Ir5N10O10S4-5 — CID 160567372

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium) (PubChem CID 160567372) has the molecular formula C188H236F7Ir5N10O10S4-5 and a molecular weight of 4018.35 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium).

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)
• PubChem CID: 160567372
• Molecular Formula: C188H236F7Ir5N10O10S4-5
• Molecular Weight: 4018.35 g/mol
• Exact Mass: 4019.52
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)
• SMILES: CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3c2sc2c(CC(C)C)cccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C29H29N2S.C28H27N2S.C23H20F3N2S.C22H21N2S.C21H19F4N2.5C13H24O2.5Ir/c1-28(2,3)16-19-11-9-13-22-25-27(32-26(19)22)24(30-17-31-25)20-14-18-10-7-8-12-21(18)23(15-20)29(4,5)6;1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-13-8-14(2)10-16(9-13)18-21-19(28-12-27-18)17-7-5-6-15(20(17)29-21)11-22(3,4)23(24,25)26;1-13(2)8-16-6-5-7-18-20-22(25-21(16)18)19(23-12-24-20)17-10-14(3)9-15(4)11-17;1-12-7-15(8-13(2)18(12)22)19-16-6-5-14(9-17(16)26-11-27-19)10-20(3,4)21(23,24)25;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h7-13,15,17H,16H2,1-6H3;6-12,15-17H,13H2,1-5H3;5-9,12H,11H2,1-4H3;5-7,9-10,12-13H,8H2,1-4H3;5-7,9,11H,10H2,1-4H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1
• InChIKey: YWFUPAXRDBSKDT-UHFFFAOYSA-N
• XLogP: 54.82
• TPSA: 315.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4018.35
LogP ≤ 5	54.82
H-Bond Donors ≤ 5	5
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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium) (CID 160567372) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium).

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium) is CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3c2sc2c(CC(C)C)cccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)?

The InChIKey is YWFUPAXRDBSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2S.C28H27N2S.C23H20F3N2S.C22H21N2S.C21H19F4N2.5C13H24O2.5Ir/c1-28(2,3)16-19-11-9-13-22-25-27(32-26(19)22)24(30-17-31-25)20-14-18-10-7-8-12-21(18)23(15-20)29(4,5)6;1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-13-8-14(2)10-16(9-13)18-21-19(28-12-27-18)17-7-5-6-15(20(17)29-21)11-22(3,4)23(24,25)26;1-13(2)8-16-6-5-7-18-20-22(25-21(16)18)19(23-12-24-20)17-10-14(3)9-15(4)11-17;1-12-7-15(8-13(2)18(12)22)19-16-6-5-14(9-17(16)26-11-27-19)10-20(3,4)21(23,24)25;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h7-13,15,17H,16H2,1-6H3;6-12,15-17H,13H2,1-5H3;5-9,12H,11H2,1-4H3;5-7,9-10,12-13H,8H2,1-4H3;5-7,9,11H,10H2,1-4H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium) has a molecular weight of 4018.35 g/mol, XLogP of 54.82, 49 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium) is sourced from PubChem (CID 160567372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).