tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)

C165H193F9Ir4N4O8S4-4 — CID 157327462

IUPACtetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)
SMILESCC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H30NS.C13H21F3O2.C12H20F2O2.C11H18F2O2.C9H14F2O2.4Ir/c4*1-29(2,3)18-19-11-12-23-24-13-14-31-27(28(24)32-26(23)15-19)21-16-20-9-7-8-10-22(20)25(17-21)30(4,5)6;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-10(2,3)8(15)7-9(16)11(4,5)12(6,13)14;1-7(2)8(14)6-9(15)10(3,4)11(5,12)13;1-6(2)4-7(12)5-8(13)9(3,10)11;;;;/h4*7-15,17H,18H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;7,15H,1-6H3;6-7,14H,1-5H3;5-6,12H,4H2,1-3H3;;;;/q4*-1;;;;;;;;
InChIKeyZTNZTALHOUVPHD-UHFFFAOYSA-N
MW3428.50 g/mol
LogP49.98
Rot. Bonds26

About tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)

tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium) (PubChem CID 157327462) has the molecular formula C165H193F9Ir4N4O8S4-4 and a molecular weight of 3428.50 g/mol. Its IUPAC name is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium).

Molecular Properties

Compound Nametetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)
PubChem CID157327462
Molecular FormulaC165H193F9Ir4N4O8S4-4
Molecular Weight3428.50 g/mol
Exact Mass3429.21
IUPAC Nametetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)
SMILESCC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H30NS.C13H21F3O2.C12H20F2O2.C11H18F2O2.C9H14F2O2.4Ir/c4*1-29(2,3)18-19-11-12-23-24-13-14-31-27(28(24)32-26(23)15-19)21-16-20-9-7-8-10-22(20)25(17-21)30(4,5)6;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-10(2,3)8(15)7-9(16)11(4,5)12(6,13)14;1-7(2)8(14)6-9(15)10(3,4)11(5,12)13;1-6(2)4-7(12)5-8(13)9(3,10)11;;;;/h4*7-15,17H,18H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;7,15H,1-6H3;6-7,14H,1-5H3;5-6,12H,4H2,1-3H3;;;;/q4*-1;;;;;;;;
InChIKeyZTNZTALHOUVPHD-UHFFFAOYSA-N
XLogP49.98
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003428.50
LogP ≤ 549.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium) with MolForge

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599309
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599315
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599328
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599341
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 154599386
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599414
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599418
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599427
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599447
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599460
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599488

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)?
The IUPAC name of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium) (CID 157327462) is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium).
What is the SMILES notation for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)?
The canonical SMILES for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium) is CC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)?
The InChIKey is ZTNZTALHOUVPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C30H30NS.C13H21F3O2.C12H20F2O2.C11H18F2O2.C9H14F2O2.4Ir/c4*1-29(2,3)18-19-11-12-23-24-13-14-31-27(28(24)32-26(23)15-19)21-16-20-9-7-8-10-22(20)25(17-21)30(4,5)6;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-10(2,3)8(15)7-9(16)11(4,5)12(6,13)14;1-7(2)8(14)6-9(15)10(3,4)11(5,12)13;1-6(2)4-7(12)5-8(13)9(3,10)11;;;;/h4*7-15,17H,18H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;7,15H,1-6H3;6-7,14H,1-5H3;5-6,12H,4H2,1-3H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium)?
tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium) has a molecular weight of 3428.50 g/mol, XLogP of 49.98, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;tetrakis(iridium) is sourced from PubChem (CID 157327462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).