bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)

C158H202F6Ir4N8O8S4-4 — CID 158425229

About bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)

bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) (PubChem CID 158425229) has the molecular formula C158H202F6Ir4N8O8S4-4 and a molecular weight of 3352.53 g/mol. Its IUPAC name is bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium).

Molecular Properties

• Compound Name: bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)
• PubChem CID: 158425229
• Molecular Formula: C158H202F6Ir4N8O8S4-4
• Molecular Weight: 3352.53 g/mol
• Exact Mass: 3353.30
• IUPAC Name: bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)
• SMILES: CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)ccn2)[c-]c2ccccc12.CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)ccn2)[c-]c2ccccc12.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1csc(-c2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2)n1.Cc1csc(-c2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C27H26F3N2S.2C23H21N2S.C17H32O2.C15H28O2.2C13H24O2.4Ir/c2*1-25(2,3)22-13-19(12-17-8-6-7-9-21(17)22)23-14-18(10-11-31-23)24-32-20(16-33-24)15-26(4,5)27(28,29)30;2*1-15-14-26-22(25-15)17-9-10-24-21(13-17)18-11-16-7-5-6-8-19(16)20(12-18)23(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2*6-11,13-14,16H,15H2,1-5H3;2*5-10,12-14H,1-4H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: ABFPTDUFZMKZCZ-UHFFFAOYSA-N
• XLogP: 46.60
• TPSA: 252.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3352.53
LogP ≤ 5	46.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

The IUPAC name of bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) (CID 158425229) is bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium).

What is the SMILES notation for bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

The canonical SMILES for bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) is CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)ccn2)[c-]c2ccccc12.CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)ccn2)[c-]c2ccccc12.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1csc(-c2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2)n1.Cc1csc(-c2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

The InChIKey is ABFPTDUFZMKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26F3N2S.2C23H21N2S.C17H32O2.C15H28O2.2C13H24O2.4Ir/c2*1-25(2,3)22-13-19(12-17-8-6-7-9-21(17)22)23-14-18(10-11-31-23)24-32-20(16-33-24)15-26(4,5)27(28,29)30;2*1-15-14-26-22(25-15)17-9-10-24-21(13-17)18-11-16-7-5-6-8-19(16)20(12-18)23(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2*6-11,13-14,16H,15H2,1-5H3;2*5-10,12-14H,1-4H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) has a molecular weight of 3352.53 g/mol, XLogP of 46.60, 40 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazole);bis(2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) is sourced from PubChem (CID 158425229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).