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9,25-bis(Chloroacetyl)-1,2,9,25-tetraaza[2.2.1.2](1,3)(1,4)(1,4)(1,3)-cyclophan-1-ene
SpectraBase Compound ID 9r5diDRUy0k
InChI InChI=1S/C31H26Cl2N4O2/c32-18-30(38)36-20-24-11-7-22(8-12-24)15-23-9-13-25(14-10-23)21-37(31(39)19-33)29-6-2-4-27(17-29)35-34-26-3-1-5-28(36)16-26/h1-14,16-17H,15,18-21H2/b35-34-
InChIKey RWYGDJVTSDZDAN-KNWKATPGSA-N
Mol Weight 557.48 g/mol
Molecular Formula C31H26Cl2N4O2
Exact Mass 556.143281 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2ZEbIvViLdM
Name 9,25-bis(Chloroacetyl)-1,2,9,25-tetraaza[2.2.1.2](1,3)(1,4)(1,4)(1,3)-cyclophan-1-ene
CAS Registry Number 140661-61-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H26Cl2N4O2
InChI InChI=1S/C31H26Cl2N4O2/c32-18-30(38)36-20-24-11-7-22(8-12-24)15-23-9-13-25(14-10-23)21-37(31(39)19-33)29-6-2-4-27(17-29)35-34-26-3-1-5-28(36)16-26/h1-14,16-17H,15,18-21H2/b35-34-
InChIKey RWYGDJVTSDZDAN-KNWKATPGSA-N
Molecular Weight 557.481 g/mol
SMILES c12N(Cc3ccc(Cc4ccc(CN(c5cc(\N=N/c(c2)ccc1)ccc5)C(=O)CCl)cc4)cc3)C(=O)CCl
SPLASH splash10-05fu-0301090000-5bdfd5c58326523a4846
Source of Spectrum K-125-1682-9
Synonyms 8,21-bis(chloroacetyl)-8,14,15,21-tetraazapentacyclo[21.2.2.2(3,6).1(9,13).1(16,20)]hentriaconta-1(25),3,5,9(31),10,12,14,16(30),17,19,23,26,28-tridecaene
Wiley ID 1406393