4-[(Z)-(3',6'-Dihydroxy-5-Isothiocyanato-3H-Spiro[2-Benzofuran-1,9'-Xanthen]-3-Ylidene)Amino]Estra-1,3,5(10)-Triene-3,17-Diol

Molecule SVG Image

Properties Simple | Detailed

Formula C39H24N2O6S
IUPAC Name 4-[(z)-(3',6'-dihydroxy-5-isothiocyanato-3h-spiro[2-benzofuran-1,9'-xanthen]-3-ylidene)amino]estra-1,3,5(10)-triene-3,17-diol
Molecular Mass 648.683 g·mol−1
Heat of Formation 4538.6 ± 16.7 kJ·mol−1
Dipole Moment 13.21 ± 1.08 D
Volume 636.29 Å 3
Surface Area 535.23 Å 2
HOMO Energy -8.27 ± 0.55 eV
LUMO Energy -2.89 ± eV
Point Group Symmetry C1
InChIKey KBKXIPOFJKAJGG-WHHYBNTRSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements S C O N