tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one

C174H209F11Ir4N4O8S4-4 — CID 158244095

IUPACtetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
SMILESCC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CCC(CC)(C(=O)C=C(O)C(CC)(CC)C(F)(F)F)C(C)(F)F.CCC(CC)C(O)=CC(=O)C(CC)(CC)C(C)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H30NS.C16H25F5O2.C15H26F2O2.C12H20F2O2.C11H18F2O2.4Ir/c4*1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;1-6-14(7-2,13(5,17)18)11(22)10-12(23)15(8-3,9-4)16(19,20)21;1-6-11(7-2)12(18)10-13(19)15(8-3,9-4)14(5,16)17;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;;;;/h4*7-15,17H,18H2,1-6H3;10,23H,6-9H2,1-5H3;10-11,18H,6-9H2,1-5H3;7,15H,1-6H3;6-7,14H,1-5H3;;;;/q4*-1;;;;;;;;
InChIKeySJGSRXGNZRRHJW-UHFFFAOYSA-N
MW3590.72 g/mol
LogP53.60
Rot. Bonds31

About tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one

tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one (PubChem CID 158244095) has the molecular formula C174H209F11Ir4N4O8S4-4 and a molecular weight of 3590.72 g/mol. Its IUPAC name is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one.

Molecular Properties

Compound Nametetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
PubChem CID158244095
Molecular FormulaC174H209F11Ir4N4O8S4-4
Molecular Weight3590.72 g/mol
Exact Mass3591.33
IUPAC Nametetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
SMILESCC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CCC(CC)(C(=O)C=C(O)C(CC)(CC)C(F)(F)F)C(C)(F)F.CCC(CC)C(O)=CC(=O)C(CC)(CC)C(C)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H30NS.C16H25F5O2.C15H26F2O2.C12H20F2O2.C11H18F2O2.4Ir/c4*1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;1-6-14(7-2,13(5,17)18)11(22)10-12(23)15(8-3,9-4)16(19,20)21;1-6-11(7-2)12(18)10-13(19)15(8-3,9-4)14(5,16)17;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;;;;/h4*7-15,17H,18H2,1-6H3;10,23H,6-9H2,1-5H3;10-11,18H,6-9H2,1-5H3;7,15H,1-6H3;6-7,14H,1-5H3;;;;/q4*-1;;;;;;;;
InChIKeySJGSRXGNZRRHJW-UHFFFAOYSA-N
XLogP53.60
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003590.72
LogP ≤ 553.60
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)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
The IUPAC name of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one (CID 158244095) is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one.
What is the SMILES notation for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
The canonical SMILES for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one is CC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CCC(CC)(C(=O)C=C(O)C(CC)(CC)C(F)(F)F)C(C)(F)F.CCC(CC)C(O)=CC(=O)C(CC)(CC)C(C)(F)F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
The InChIKey is SJGSRXGNZRRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C30H30NS.C16H25F5O2.C15H26F2O2.C12H20F2O2.C11H18F2O2.4Ir/c4*1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;1-6-14(7-2,13(5,17)18)11(22)10-12(23)15(8-3,9-4)16(19,20)21;1-6-11(7-2)12(18)10-13(19)15(8-3,9-4)14(5,16)17;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;;;;/h4*7-15,17H,18H2,1-6H3;10,23H,6-9H2,1-5H3;10-11,18H,6-9H2,1-5H3;7,15H,1-6H3;6-7,14H,1-5H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one has a molecular weight of 3590.72 g/mol, XLogP of 53.60, 31 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)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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);3,3,7-triethyl-2,2-difluoro-6-hydroxynon-5-en-4-one;3,3,7-triethyl-2,2-difluoro-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one is sourced from PubChem (CID 158244095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).