tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one

C192H218F30Ir4N4O8S4-4 — CID 163809314

About tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one

tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one (PubChem CID 163809314) has the molecular formula C192H218F30Ir4N4O8S4-4 and a molecular weight of 4176.95 g/mol. Its IUPAC name is tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one.

Molecular Properties

• Compound Name: tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
• PubChem CID: 163809314
• Molecular Formula: C192H218F30Ir4N4O8S4-4
• Molecular Weight: 4176.95 g/mol
• Exact Mass: 4177.37
• IUPAC Name: tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
• SMILES: CC(C)(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.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(F)(F)F.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C34H30F6NS.C17H32O2.C15H28O2.C13H21F3O2.C11H17F3O2.4Ir/c4*1-17-12-18(2)26(19(3)13-17)29-20(4)27-24(31(33(35,36)37)34(38,39)40)16-41-28(30(27)42-29)22-14-21-10-8-9-11-23(21)25(15-22)32(5,6)7;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;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-9(2,3)7(15)6-8(16)10(4,5)11(12,13)14;;;;/h4*8-13,15-16,31H,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;6,15H,1-5H3;;;;/q4*-1
• InChIKey: JNYYJNINSDRZSK-UHFFFAOYSA-N
• XLogP: 62.83
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4176.95
LogP ≤ 5	62.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?

The IUPAC name of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one (CID 163809314) is tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one.

What is the SMILES notation for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?

The canonical SMILES for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one is CC(C)(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.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(F)(F)F.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?

The InChIKey is JNYYJNINSDRZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C34H30F6NS.C17H32O2.C15H28O2.C13H21F3O2.C11H17F3O2.4Ir/c4*1-17-12-18(2)26(19(3)13-17)29-20(4)27-24(31(33(35,36)37)34(38,39)40)16-41-28(30(27)42-29)22-14-21-10-8-9-11-23(21)25(15-22)32(5,6)7;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;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-9(2,3)7(15)6-8(16)10(4,5)11(12,13)14;;;;/h4*8-13,15-16,31H,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;6,15H,1-5H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?

tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one has a molecular weight of 4176.95 g/mol, XLogP of 62.83, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one is sourced from PubChem (CID 163809314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).