5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

C136H165F3Ir3N7O8S2-3 — CID 159309542

About 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (PubChem CID 159309542) has the molecular formula C136H165F3Ir3N7O8S2-3 and a molecular weight of 2723.64 g/mol. Its IUPAC name is 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
• PubChem CID: 159309542
• Molecular Formula: C136H165F3Ir3N7O8S2-3
• Molecular Weight: 2723.64 g/mol
• Exact Mass: 2724.10
• IUPAC Name: 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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)ncnc2c1-c1ccc2oc(CC(C)(C)C)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.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)cc1-c1ccc2nc(CC(C)(C)C(F)(F)F)sc2c1.Cc1ncc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C)cc2)o1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C35H36N3OS.C32H30F3N2S.C30H27N2O.3C13H24O2.3Ir/c1-20(2)32-29(22-13-14-27-26(17-22)38-28(39-27)18-34(3,4)5)31-33(40-32)30(36-19-37-31)23-15-21-11-9-10-12-24(21)25(16-23)35(6,7)8;1-19-18-36-27(22-13-20-9-7-8-10-23(20)25(14-22)30(2,3)4)16-24(19)21-11-12-26-28(15-21)38-29(37-26)17-31(5,6)32(33,34)35;1-19-17-32-28(24-14-23-8-6-7-9-25(23)27(15-24)30(3,4)5)16-26(19)21-10-12-22(13-11-21)29-18-31-20(2)33-29;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h9-14,16-17,19-20H,18H2,1-8H3;7-12,14-16,18H,17H2,1-6H3;6-13,15-18H,1-5H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1
• InChIKey: XAILSWZFJDQKHB-UHFFFAOYSA-N
• XLogP: 39.39
• TPSA: 228.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.64
LogP ≤ 5	39.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (CID 159309542) is 5-[4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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)ncnc2c1-c1ccc2oc(CC(C)(C)C)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.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)cc1-c1ccc2nc(CC(C)(C)C(F)(F)F)sc2c1.Cc1ncc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C)cc2)o1.[Ir].[Ir].[Ir].

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

The InChIKey is XAILSWZFJDQKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N3OS.C32H30F3N2S.C30H27N2O.3C13H24O2.3Ir/c1-20(2)32-29(22-13-14-27-26(17-22)38-28(39-27)18-34(3,4)5)31-33(40-32)30(36-19-37-31)23-15-21-11-9-10-12-24(21)25(16-23)35(6,7)8;1-19-18-36-27(22-13-20-9-7-8-10-23(20)25(14-22)30(2,3)4)16-24(19)21-11-12-26-28(15-21)38-29(37-26)17-31(5,6)32(33,34)35;1-19-17-32-28(24-14-23-8-6-7-9-25(23)27(15-24)30(3,4)5)16-26(19)21-10-12-22(13-11-21)29-18-31-20(2)33-29;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h9-14,16-17,19-20H,18H2,1-8H3;7-12,14-16,18H,17H2,1-6H3;6-13,15-18H,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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) has a molecular weight of 2723.64 g/mol, XLogP of 39.39, 32 rotatable bonds, 3 hydrogen bond donors, and 17 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-methyl-4-pyridinyl]phenyl]-2-methyl-1,3-oxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidin-7-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is sourced from PubChem (CID 159309542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).