5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

C130H155F3Ir3N7O8S3-3 — CID 162111494

About 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (PubChem CID 162111494) has the molecular formula C130H155F3Ir3N7O8S3-3 and a molecular weight of 2673.56 g/mol. Its IUPAC name is 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).

Molecular Properties

• Compound Name: 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
• PubChem CID: 162111494
• Molecular Formula: C130H155F3Ir3N7O8S3-3
• Molecular Weight: 2673.56 g/mol
• Exact Mass: 2674.00
• IUPAC Name: 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
• SMILES: CC(C)c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1.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.Cc1ncc(-c2c(C)sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)o1.Cc1ncc(-c2ccc(-c3nc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C)cc2)s1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C36H34F3N2OS.C29H26N3S.C26H23N2OS.3C13H24O2.3Ir/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5;1-18-16-31-28(23-14-22-8-6-7-9-24(22)25(15-23)29(3,4)5)32-27(18)21-12-10-20(11-13-21)26-17-30-19(2)33-26;1-15-23(22-14-28-16(2)29-22)20-10-11-27-24(25(20)30-15)18-12-17-8-6-7-9-19(17)21(13-18)26(3,4)5;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h8-15,17-18,20H,19H2,1-7H3;6-13,15-17H,1-5H3;6-11,13-14H,1-5H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1
• InChIKey: VUQUCZHDDFBRCL-UHFFFAOYSA-N
• XLogP: 38.17
• TPSA: 228.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2673.56
LogP ≤ 5	38.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?

The IUPAC name of 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (CID 162111494) is 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).

What is the SMILES notation for 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?

The canonical SMILES for 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is CC(C)c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1.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.Cc1ncc(-c2c(C)sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)o1.Cc1ncc(-c2ccc(-c3nc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C)cc2)s1.[Ir].[Ir].[Ir].

What is the InChIKey of 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?

The InChIKey is VUQUCZHDDFBRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N2OS.C29H26N3S.C26H23N2OS.3C13H24O2.3Ir/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5;1-18-16-31-28(23-14-22-8-6-7-9-24(22)25(15-23)29(3,4)5)32-27(18)21-12-10-20(11-13-21)26-17-30-19(2)33-26;1-15-23(22-14-28-16(2)29-22)20-10-11-27-24(25(20)30-15)18-12-17-8-6-7-9-19(17)21(13-18)26(3,4)5;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h8-15,17-18,20H,19H2,1-7H3;6-13,15-17H,1-5H3;6-11,13-14H,1-5H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;.

What are the key properties of 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?

5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) has a molecular weight of 2673.56 g/mol, XLogP of 38.17, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]phenyl]-2-methyl-1,3-thiazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[2,3-c]pyridin-3-yl]-2-methyl-1,3-oxazole;5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is sourced from PubChem (CID 162111494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).