tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C197H228F6Ir5N5O10S5-5 — CID 157429758

About tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 157429758) has the molecular formula C197H228F6Ir5N5O10S5-5 and a molecular weight of 4061.42 g/mol. Its IUPAC name is tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

• Compound Name: tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
• PubChem CID: 157429758
• Molecular Formula: C197H228F6Ir5N5O10S5-5
• Molecular Weight: 4061.42 g/mol
• Exact Mass: 4062.42
• IUPAC Name: tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
• SMILES: CC(=O)C=C(C)O.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C31H32NS.3C29H28NS.C15H28O2.C13H24O2.C8H11F3O2.C7H9F3O2.C5H8O2.5Ir/c2*1-19(2)16-21-12-13-24-25-14-15-32(7)29(30(25)33-28(24)17-21)26-18-27(31(4,5)6)23-11-9-8-10-22(23)20(26)3;3*1-7-19-12-13-22-23-14-15-30(6)27(28(23)31-26(22)16-19)24-17-25(29(3,4)5)21-11-9-8-10-20(21)18(24)2;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;;/h2*8-15,17-19H,3,7,16H2,1-2,4-6H3;3*8-17H,2,6-7H2,1,3-5H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;3,6H,1-2H3;;;;;/q5*-1
• InChIKey: NVUVNYKBKHCKNO-UHFFFAOYSA-N
• XLogP: 54.86
• TPSA: 205.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4061.42
LogP ≤ 5	54.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

The IUPAC name of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 157429758) is tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

What is the SMILES notation for tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

The canonical SMILES for tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is CC(=O)C=C(C)O.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

The InChIKey is NVUVNYKBKHCKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H32NS.3C29H28NS.C15H28O2.C13H24O2.C8H11F3O2.C7H9F3O2.C5H8O2.5Ir/c2*1-19(2)16-21-12-13-24-25-14-15-32(7)29(30(25)33-28(24)17-21)26-18-27(31(4,5)6)23-11-9-8-10-22(23)20(26)3;3*1-7-19-12-13-22-23-14-15-30(6)27(28(23)31-26(22)16-19)24-17-25(29(3,4)5)21-11-9-8-10-20(21)18(24)2;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;;/h2*8-15,17-19H,3,7,16H2,1-2,4-6H3;3*8-17H,2,6-7H2,1,3-5H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?

tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 4061.42 g/mol, XLogP of 54.86, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 157429758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).