cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dmzuoabuowfvot-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C106H80N10/c1-61-51-74(64-54-88-102(108-60-64)112-100-72-50-46-68(116-95-41-25-17-33-85(95)106(9,10)86-34-18-26-42-96(86)116)58-78(72)76-56-66(44-48-70(76)98(100)110-88)114-91-37-21-13-29-81(91)104(5,6)82-30-14-22-38-92(82)114)62(2)52-73(61)63-53-87-101(107-59-63)111-99-71-49-45-67(115-93-39-23-15-31-83(93)105(7,8)84-32-16-24-40-94(84)115)57-77(71)75-55-65(43-47-69(75)97(99)109-87)113-89-35-19-11-27-79(89)103(3,4)80-28-12-20-36-90(80)113/h11-60H,1-10H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/dmzuoabuowfvot-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C106H80N10/c1-61-51-74(64-54-88-102(108-60-64)112-100-72-50-46-68(116-95-41-25-17-33-85(95)106(9,10)86-34-18-26-42-96(86)116)58-78(72)76-56-66(44-48-70(76)98(100)110-88)114-91-37-21-13-29-81(91)104(5,6)82-30-14-22-38-92(82)114)62(2)52-73(61)63-53-87-101(107-59-63)111-99-71-49-45-67(115-93-39-23-15-31-83(93)105(7,8)84-32-16-24-40-94(84)115)57-77(71)75-55-65(43-47-69(75)97(99)109-87)113-89-35-19-11-27-79(89)103(3,4)80-28-12-20-36-90(80)113/h11-60H,1-10H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dmzuoabuowfvot-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C106H80N10/c1-61-51-74(64-54-88-102(108-60-64)112-100-72-50-46-68(116-95-41-25-17-33-85(95)106(9,10)86-34-18-26-42-96(86)116)58-78(72)76-56-66(44-48-70(76)98(100)110-88)114-91-37-21-13-29-81(91)104(5,6)82-30-14-22-38-92(82)114)62(2)52-73(61)63-53-87-101(107-59-63)111-99-71-49-45-67(115-93-39-23-15-31-83(93)105(7,8)84-32-16-24-40-94(84)115)57-77(71)75-55-65(43-47-69(75)97(99)109-87)113-89-35-19-11-27-79(89)103(3,4)80-28-12-20-36-90(80)113/h11-60H,1-10H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/dmzuoabuowfvot-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C106H80N10/c1-61-51-74(64-54-88-102(108-60-64)112-100-72-50-46-68(116-95-41-25-17-33-85(95)106(9,10)86-34-18-26-42-96(86)116)58-78(72)76-56-66(44-48-70(76)98(100)110-88)114-91-37-21-13-29-81(91)104(5,6)82-30-14-22-38-92(82)114)62(2)52-73(61)63-53-87-101(107-59-63)111-99-71-49-45-67(115-93-39-23-15-31-83(93)105(7,8)84-32-16-24-40-94(84)115)57-77(71)75-55-65(43-47-69(75)97(99)109-87)113-89-35-19-11-27-79(89)103(3,4)80-28-12-20-36-90(80)113/h11-60H,1-10H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/vxsjuxhhisioci-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/vxsjuxhhisioci-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vxsjuxhhisioci-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/vxsjuxhhisioci-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/vxsjuxhhisioci-uhfffaoysa-n.1
title: 12,12'-(2,3,5,6-tetramethyl-1,4-phenylene)bis(3,6-bis(9,9-dimethylacridin-10(9H)-yl)dibenzo[f,h]pyrido[2,3-b]quinoxaline)
title: InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3

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/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: Cc1c(C)c(c2cnc3c(c2)nc2c(n3)c3ccc(cc3c3c2ccc(c3)N2c3ccccc3C(c3c2cccc3)(C)C)N2c3ccccc3C(c3c2cccc3)(C)C)c(c(c1c1cnc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C)C)C, 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-45930

 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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 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/vxsjuxhhisioci-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n.11
title: 4,16-Dibromo[2.2]paracyclophane
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

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/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CCc3ccc(CCc1cc2)cc3Br, and by the IUPAC name[cheminf_000107]: 5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-45940

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 246.0 (°C)
 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.15468/dl.5pst67
title: Occurrence Download

description: A dataset containing 92 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Spinibarbus sinensis (Bleeker, 1871)"
 ]
}

 The dataset includes 92 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0033014-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C108H82N8/c1-63-55-76(66-44-54-90-92(58-66)112-104-74-52-48-70(116-99-41-25-17-33-87(99)108(9,10)88-34-18-26-42-100(88)116)62-80(74)78-60-68(46-50-72(78)102(104)110-90)114-95-37-21-13-29-83(95)106(5,6)84-30-14-22-38-96(84)114)64(2)56-75(63)65-43-53-89-91(57-65)111-103-73-51-47-69(115-97-39-23-15-31-85(97)107(7,8)86-32-16-24-40-98(86)115)61-79(73)77-59-67(45-49-71(77)101(103)109-89)113-93-35-19-11-27-81(93)105(3,4)82-28-12-20-36-94(82)113/h11-62H,1-10H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zvxtyygdowpjnx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zvxtyygdowpjnx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zvxtyygdowpjnx-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/zvxtyygdowpjnx-uhfffaoysa-n.1
title: 3,6-bis(9,9-dimethylacridin-10(9H)-yl)dibenzo[a,c]phenazine
title: InChI=1S/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3

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/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)c2ccccc2N(c2c1cccc2)c1ccc2c(c1)c1cc(ccc1c1c2nc2ccccc2n1)N1c2ccccc2C(c2c1cccc2)(C)C, 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-45965

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 334.0 (°C)
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 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/zvxtyygdowpjnx-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/zvxtyygdowpjnx-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C50H38N4/c1-49(2)37-15-5-11-21-43(37)53(44-22-12-6-16-38(44)49)31-25-27-33-35(29-31)36-30-32(26-28-34(36)48-47(33)51-41-19-9-10-20-42(41)52-48)54-45-23-13-7-17-39(45)50(3,4)40-18-8-14-24-46(40)54/h5-30H,1-4H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n.2
title: 11,11'-(2,5-dimethyl-1,4-phenylene)bis(3,6-bis(9,9-dimethylacridin-10(9H)-yl)dibenzo[a,c]phenazine)
title: InChI=1S/C108H82N8/c1-63-55-76(66-44-54-90-92(58-66)112-104-74-52-48-70(116-99-41-25-17-33-87(99)108(9,10)88-34-18-26-42-100(88)116)62-80(74)78-60-68(46-50-72(78)102(104)110-90)114-95-37-21-13-29-83(95)106(5,6)84-30-14-22-38-96(84)114)64(2)56-75(63)65-43-53-89-91(57-65)111-103-73-51-47-69(115-97-39-23-15-31-85(97)107(7,8)86-32-16-24-40-98(86)115)61-79(73)77-59-67(45-49-71(77)101(103)109-89)113-93-35-19-11-27-81(93)105(3,4)82-28-12-20-36-94(82)113/h11-62H,1-10H3

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/C108H82N8/c1-63-55-76(66-44-54-90-92(58-66)112-104-74-52-48-70(116-99-41-25-17-33-87(99)108(9,10)88-34-18-26-42-100(88)116)62-80(74)78-60-68(46-50-72(78)102(104)110-90)114-95-37-21-13-29-83(95)106(5,6)84-30-14-22-38-96(84)114)64(2)56-75(63)65-43-53-89-91(57-65)111-103-73-51-47-69(115-97-39-23-15-31-85(97)107(7,8)86-32-16-24-40-98(86)115)61-79(73)77-59-67(45-49-71(77)101(103)109-89)113-93-35-19-11-27-81(93)105(3,4)82-28-12-20-36-94(82)113/h11-62H,1-10H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(c(cc1c1ccc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C)C)c1ccc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C, 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-48002

 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)
 
 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/kfwfiyqioksgql-uhfffaoysa-n.3
title: 3,6-bis(9,9-dimethylacridin-10(9H)-yl)phenanthrene-9,10-dione
title: InChI=1S/C44H34N2O2/c1-43(2)33-13-5-9-17-37(33)45(38-18-10-6-14-34(38)43)27-21-23-29-31(25-27)32-26-28(22-24-30(32)42(48)41(29)47)46-39-19-11-7-15-35(39)44(3,4)36-16-8-12-20-40(36)46/h5-26H,1-4H3

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/C44H34N2O2/c1-43(2)33-13-5-9-17-37(33)45(38-18-10-6-14-34(38)43)27-21-23-29-31(25-27)32-26-28(22-24-30(32)42(48)41(29)47)46-39-19-11-7-15-35(39)44(3,4)36-16-8-12-20-40(36)46/h5-26H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: O=C1C(=O)c2ccc(cc2-c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C, 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-47990

 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)
 
 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/kfwfiyqioksgql-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H34N2O2/c1-43(2)33-13-5-9-17-37(33)45(38-18-10-6-14-34(38)43)27-21-23-29-31(25-27)32-26-28(22-24-30(32)42(48)41(29)47)46-39-19-11-7-15-35(39)44(3,4)36-16-8-12-20-40(36)46/h5-26H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bvkrgulqawqnaw-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C49H36BrN5/c1-48(2)36-13-5-9-17-41(36)54(42-18-10-6-14-37(42)48)30-21-23-32-34(26-30)35-27-31(22-24-33(35)46-45(32)52-40-25-29(50)28-51-47(40)53-46)55-43-19-11-7-15-38(43)49(3,4)39-16-8-12-20-44(39)55/h5-28H,1-4H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/bvkrgulqawqnaw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C49H36BrN5/c1-48(2)36-13-5-9-17-41(36)54(42-18-10-6-14-37(42)48)30-21-23-32-34(26-30)35-27-31(22-24-33(35)46-45(32)52-40-25-29(50)28-51-47(40)53-46)55-43-19-11-7-15-38(43)49(3,4)39-16-8-12-20-44(39)55/h5-28H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bvkrgulqawqnaw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C49H36BrN5/c1-48(2)36-13-5-9-17-41(36)54(42-18-10-6-14-37(42)48)30-21-23-32-34(26-30)35-27-31(22-24-33(35)46-45(32)52-40-25-29(50)28-51-47(40)53-46)55-43-19-11-7-15-38(43)49(3,4)39-16-8-12-20-44(39)55/h5-28H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)