cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/lzlbfgnmdbpdeg-uhfffaoysa-l.1
title: C80H32F24N12O4Zn
title: InChI=1S/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1ccc(cc1)c1nc2c([nH]1)cc1c(c2)C2=N/C/1=N\c1c3c(ccc(c3c3n1[Zn]n1/c(=N\2)/c2c(ccc(c2/c/1=N/C1=N/C(=N\3)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-31305

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/lzlbfgnmdbpdeg-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/onhkhdyevjhlss-uhfffaoysa-l.1
title: C82H36F24N12O4Pd
title: InChI=1S/C82H38F24N12O4.Pd/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C82H38F24N12O4.Pd/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1[nH]c2c(n1)cc1c(c2)/C/2=N/c3n4[Pd]n5/c(=N\C1=N2)/c1c(ccc(c1/c/5=N/C1=N/C(=N\c4c2c3c(ccc2c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)OC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-31334

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/onhkhdyevjhlss-uhfffaoysa-l/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C82H38F24N12O4.Pd/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/onhkhdyevjhlss-uhfffaoysa-l/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C82H38F24N12O4.Pd/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/onhkhdyevjhlss-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C82H38F24N12O4.Pd/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/onhkhdyevjhlss-uhfffaoysa-l/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C82H38F24N12O4.Pd/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/umsjdvpgvksiis-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C82H38F24N12O4.Cu/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/umsjdvpgvksiis-uhfffaoysa-l/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C82H38F24N12O4.Cu/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/umsjdvpgvksiis-uhfffaoysa-l.1
title: C82H36CuF24N12O4
title: InChI=1S/C82H38F24N12O4.Cu/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C82H38F24N12O4.Cu/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1[nH]c2c(n1)cc1c(c2)/C/2=N/c3n4[Cu]n5/c(=N\C1=N2)/c1c(ccc(c1/c/5=N/C1=N/C(=N\c4c2c3c(ccc2c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)OC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-31324

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/umsjdvpgvksiis-uhfffaoysa-l/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C82H38F24N12O4.Cu/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/qnlpzkctftvfsp-uhfffaoysa-l/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C80H34F24N12O4.Cu/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/qnlpzkctftvfsp-uhfffaoysa-l.1
title: C80H32CuF24N12O4
title: InChI=1S/C80H34F24N12O4.Cu/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C80H34F24N12O4.Cu/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1ccc(cc1)c1nc2c([nH]1)cc1c(c2)C2=N/C/1=N\c1c3c(ccc(c3c3n1[Cu]n1/c(=N\2)/c2c(ccc(c2/c/1=N/C1=N/C(=N\3)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-31300

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qnlpzkctftvfsp-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C80H34F24N12O4.Cu/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qnlpzkctftvfsp-uhfffaoysa-l/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C80H34F24N12O4.Cu/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/lwkazzlxgdnwmv-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C64H20F28N8.Zn/c65-41-17-37-38(18-42(41)66)51-93-49(37)95-53-45-33(21-5-25(57(69,70)71)13-26(6-21)58(72,73)74)1-2-34(22-7-27(59(75,76)77)14-28(8-22)60(78,79)80)46(45)54(99-53)96-50-39-19-43(67)44(68)20-40(39)52(94-50)98-56-48-36(24-11-31(63(87,88)89)16-32(12-24)64(90,91)92)4-3-35(47(48)55(97-51)100-56)23-9-29(61(81,82)83)15-30(10-23)62(84,85)86;/h1-20H;/q-2;+2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/lwkazzlxgdnwmv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C64H20F28N8.Zn/c65-41-17-37-38(18-42(41)66)51-93-49(37)95-53-45-33(21-5-25(57(69,70)71)13-26(6-21)58(72,73)74)1-2-34(22-7-27(59(75,76)77)14-28(8-22)60(78,79)80)46(45)54(99-53)96-50-39-19-43(67)44(68)20-40(39)52(94-50)98-56-48-36(24-11-31(63(87,88)89)16-32(12-24)64(90,91)92)4-3-35(47(48)55(97-51)100-56)23-9-29(61(81,82)83)15-30(10-23)62(84,85)86;/h1-20H;/q-2;+2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lwkazzlxgdnwmv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C64H20F28N8.Zn/c65-41-17-37-38(18-42(41)66)51-93-49(37)95-53-45-33(21-5-25(57(69,70)71)13-26(6-21)58(72,73)74)1-2-34(22-7-27(59(75,76)77)14-28(8-22)60(78,79)80)46(45)54(99-53)96-50-39-19-43(67)44(68)20-40(39)52(94-50)98-56-48-36(24-11-31(63(87,88)89)16-32(12-24)64(90,91)92)4-3-35(47(48)55(97-51)100-56)23-9-29(61(81,82)83)15-30(10-23)62(84,85)86;/h1-20H;/q-2;+2

description: dataset for infrared absorption spectroscopy (IR)