4-(6-Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-N,N'-Bis(2-Sulfanylethyl)Isophthalamide

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Properties Simple | Detailed

Formula C25H22N2O5S2
IUPAC Name 4-(3-hydroxy-6-oxo-2,4-dihydro-1h-xanthene-1,2,3,4,4a,8a,9,9a-octaid-9-yl)-n1,n3-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
Molecular Mass 494.583 g·mol−1
Heat of Formation -483.5 ± 16.7 kJ·mol−1
Dipole Moment 8.02 ± 1.08 D
Volume 568.62 Å 3
Surface Area 462.67 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.76 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-benzenedicarboxamide, 4-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-n,n'-bis(2-mercaptoethyl)-
  • 4-(3-hydroxy-6-keto-xanthen-9-yl)-n,n'-bis(2-mercaptoethyl)isophthalamide
  • 4-(3-hydroxy-6-oxo-9-xanthenyl)-n,n'-bis(2-mercaptoethyl)benzene-1,3-dicarboxamide
  • 4-(3-hydroxy-6-oxo-xanthen-9-yl)-n,n'-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
  • crabescein
CAS Number(s)
  • 102072-98-0
InChIKey RZINWHUVTCOTLY-UHFFFAOYSA-N
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