tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C172H201F15Ir4N4O8S4-4 — CID 157445396

IUPACtetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)C(=O)C=C(O)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.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H27F3NS.C17H32O2.C15H28O2.C13H24O2.C7H9F3O2.4Ir/c4*1-28(2,3)24-16-20(15-18-9-6-7-11-21(18)24)25-27-23(13-14-34-25)22-12-8-10-19(26(22)35-27)17-29(4,5)30(31,32)33;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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h4*6-14,16H,17H2,1-5H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyIYADVBMLAIBUEL-UHFFFAOYSA-N
MW3634.63 g/mol
LogP53.57
Rot. Bonds35

About tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 157445396) has the molecular formula C172H201F15Ir4N4O8S4-4 and a molecular weight of 3634.63 g/mol. Its IUPAC name is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Nametetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID157445396
Molecular FormulaC172H201F15Ir4N4O8S4-4
Molecular Weight3634.63 g/mol
Exact Mass3635.26
IUPAC Nametetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)C(=O)C=C(O)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.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H27F3NS.C17H32O2.C15H28O2.C13H24O2.C7H9F3O2.4Ir/c4*1-28(2,3)24-16-20(15-18-9-6-7-11-21(18)24)25-27-23(13-14-34-25)22-12-8-10-19(26(22)35-27)17-29(4,5)30(31,32)33;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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h4*6-14,16H,17H2,1-5H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyIYADVBMLAIBUEL-UHFFFAOYSA-N
XLogP53.57
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003634.63
LogP ≤ 553.57
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-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one 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)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The IUPAC name of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 157445396) is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)[c-]c2ccccc12.CC(C)C(=O)C=C(O)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.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is IYADVBMLAIBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C30H27F3NS.C17H32O2.C15H28O2.C13H24O2.C7H9F3O2.4Ir/c4*1-28(2,3)24-16-20(15-18-9-6-7-11-21(18)24)25-27-23(13-14-34-25)22-12-8-10-19(26(22)35-27)17-29(4,5)30(31,32)33;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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h4*6-14,16H,17H2,1-5H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 3634.63 g/mol, XLogP of 53.57, 35 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-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;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);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 157445396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).