Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C82H50N8.ClH.Fe.Ni/c1-7-21-51(22-8-1)75-59-35-39-63(83-59)77(53-25-11-3-12-26-53)67-43-47-71(87-67)81(72-48-44-68(88-72)78(54-27-13-4-14-28-54)64-40-36-60(75)84-64)57-33-19-20-34-58(57)82-73-49-45-69(89-73)79(55-29-15-5-16-30-55)65-41-37-61(85-65)76(52-23-9-2-10-24-52)62-38-42-66(86-62)80(56-31-17-6-18-32-56)70-46-50-74(82)90-70;;;/h1-50H;1H;;/q-4;;+3;+2/p-1/b75-59-,75-60-,76-61-,76-62-,77-63-,77-67-,78-64-,78-68-,79-65-,79-69-,80-66-,80-70-,81-71-,81-72-,82-73-,82-74-;;;
SMILES	Cl[Fe]1n2c3ccc2/C(=C\2/C=CC(=N2)/C(=c/2\n1/c(=C(\C1=N/C(=C\3/c3ccccc3)/C=C1)/c1ccccc1)/cc2)/c1ccccc1)/c1ccccc1/C/1=c/2\cc/c/3=C(/C4=N/C(=C(\c5n([Ni]n23)c(/C(=C/2\N=C1C=C2)/c1ccccc1)cc5)/c1ccccc1)/C=C4)\c1ccccc1
InChI Key	BUROBQJXUQHYNS-LKHNKGCCSA-M
Molecular Formula	C82H50ClFeN8Ni
Exact Mass	1297.319 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BUROBQJXUQHYNS-LKHNKGCCSA-M/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/BUROBQJXUQHYNS-LKHNKGCCSA-M/CHMO0000470.1
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:57:46.311016
MetadataModified	2024-09-07T17:41:21.321929
MetadataPublished	2020-04-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.