(15E)-6-Nitro-19,40-dioxa-2,10,16,43,48,49-hexaazaoctacyclo[42.3.1.1^4,8.1^11,15.0^20,29.0^23,28.0^30,39.0^31,36]pentaconta-1(48),4(50),5,7,11,13,15,20,22,24,26,28,30(39),31,33,35,37,44,46-nonadecaene-3,9,17,42-tetrone
[CAS# 909254-56-4]

Identification

• Name: (15E)-6-Nitro-19,40-dioxa-2,10,16,43,48,49-hexaazaoctacyclo[42.3.1.1^4,8.1^11,15.0^20,29.0^23,28.0^30,39.0^31,36]pentaconta-1(48),4(50),5,7,11,13,15,20,22,24,26,28,30(39),31,33,35,37,44,46-nonadecaene-3,9,17,42-tetrone
• Synonyms: Chirabite-AR
• Molecular Formula: C₄₂H₂₉N₇O₈
• Molecular Weight: 759.72
• CAS Registry Number: 909254-56-4
• SMILES: c1ccc2c(c1)ccc3c2-c4c5ccccc5ccc4OCC(=O)Nc6cccc(n6)NC(=O)c7cc(cc(c7)[N+](=O)[O-])C(=O)Nc8cccc(n8)NC(=O)CO3
• InChI: 1S/C42H29N7O8/c50-37-22-56-31-17-15-24-7-1-3-9-29(24)39(31)40-30-10-4-2-8-25(30)16-18-32(40)57-23-38(51)46-34-12-6-14-36(44-34)48-42(53)27-19-26(20-28(21-27)49(54)55)41(52)47-35-13-5-11-33(43-35)45-37/h1-21H,22-23H2,(H2,43,45,47,50,52)(H2,44,46,48,51,53)
• InChIKey: AFQYUGXRHMUXOZ-UHFFFAOYSA-N

Properties

• Density: 1.361g/cm³ (Cal.)
• Boiling point: 977.89°C at 760 mmHg (Cal.)
• Flash point: 545.208°C (Cal.)
• Refractive index: 1.661 (Cal.)