(1S,1'S,3R,3'R,11R,11'R,14S,14'S)-14,14',18,18'-Tetramethyl-3,3'-Bi(15,16-Dithia-10,12,18-Triazapentacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]Octadecane)-4,4',6,6',8,8'-Hexaene-13,13',17,17'-Tetrone

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Formula C30H28N6O4S4
IUPAC Name (1s,1's,3r,3'r,11r,11'r,14s,14's)-14,14',18,18'-tetramethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0 1,12 .0 3,11 .0 4,9 ]octadecane)-4,4',6,6',8,8'-hexaene-13,13',17,17'-tetrone
Molecular Mass 664.841 g·mol−1
Heat of Formation -287.6 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 700.55 Å 3
Surface Area 492.07 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 2.45 ± eV
Point Group Symmetry C2
Synonyms
  • verticillin
  • verticillins
CAS Number(s)
  • 12795-76-5
InChIKey PVVLIIZIQXDFSP-PNVYSBBASA-N
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