cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yawjspvihvbbhi-uhfffaoysa-n.1
title: 11-bromo-3,6-bis(9,9-dimethylacridin-10(9H)-yl)dibenzo[a,c]phenazine
title: InChI=1S/C50H37BrN4/c1-49(2)37-13-5-9-17-43(37)54(44-18-10-6-14-38(44)49)31-22-24-33-35(28-31)36-29-32(23-25-34(36)48-47(33)52-41-26-21-30(51)27-42(41)53-48)55-45-19-11-7-15-39(45)50(3,4)40-16-8-12-20-46(40)55/h5-29H,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/C50H37BrN4/c1-49(2)37-13-5-9-17-43(37)54(44-18-10-6-14-38(44)49)31-22-24-33-35(28-31)36-29-32(23-25-34(36)48-47(33)52-41-26-21-30(51)27-42(41)53-48)55-45-19-11-7-15-39(45)50(3,4)40-16-8-12-20-46(40)55/h5-29H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(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-45986

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 335.0 (°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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/yawjspvihvbbhi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C50H37BrN4/c1-49(2)37-13-5-9-17-43(37)54(44-18-10-6-14-38(44)49)31-22-24-33-35(28-31)36-29-32(23-25-34(36)48-47(33)52-41-26-21-30(51)27-42(41)53-48)55-45-19-11-7-15-39(45)50(3,4)40-16-8-12-20-46(40)55/h5-29H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.fhnn2t
title: Occurrence Download

description: A dataset containing 110640 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "OccurrenceStatus is Present",
 "TaxonKey is Micropterus salmoides (Lacepède, 1802)"
 ]
}

 The dataset includes 110640 records from 202 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032990-241107131044228/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/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
DOI: 10.5284/1122099
title: Data from a Archaeological Recording at Northwood Mitigation, Middleton, Kingsbury, Warwickshire, 2020-2023 (HS2 Phase One)

description: This collection comprises text, images, spreadsheets, databases, gis and site records data from archaeological mitigation works carried out by Connect Archaeology between 5th October and 17th December 2020 at WP29D North Wood / Middleton Farm, near the village of Middleton, Warwickshire. Two archaeological mitigation areas (Mitigation Area A and B) were identified as having archaeological potential during previous archaeological investigations, including archaeological trial trenching.
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
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 heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000593
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/mikrqthonbnine-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
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 heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
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 correlation spectroscopy (COSY)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
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 ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/mikrqthonbnine-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
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 electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n.1
title: 3',6'-bis(9,9-dimethylacridin-10(9H)-yl)dispiro[[1,3]dioxolane-2,9'-phenanthrene-10',2''-[1,3]dioxolane]
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

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/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)c2ccccc2N(c2c1cccc2)c1ccc2c(-c3cc(ccc3C3(C42OCCO4)OCCO3)N2c3ccccc3C(c3c2cccc3)(C)C)c1, 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-45648

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 338.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cvzwwcqbqxvyqe-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C48H42N2O4/c1-45(2)37-13-5-9-17-41(37)49(42-18-10-6-14-38(42)45)31-21-23-35-33(29-31)34-30-32(22-24-36(34)48(53-27-28-54-48)47(35)51-25-26-52-47)50-43-19-11-7-15-39(43)46(3,4)40-16-8-12-20-44(40)50/h5-24,29-30H,25-28H2,1-4H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n.1
title: 4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

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/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)OB(OC1(C)C)c1c(C)c(C)c(c(c1C)C)B1OC(C(O1)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: 4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.
 
 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-45950

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/udxkubqyivjusk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/udxkubqyivjusk-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (4,4,5,5-tetramethyl-2-[2,3,5,6-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C22H36B2O4/c1-13-14(2)18(24-27-21(9,10)22(11,12)28-24)16(4)15(3)17(13)23-25-19(5,6)20(7,8)26-23/h1-12H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)