VUFB-12501

N'-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine;bis(2,4,6-trinitrophenol)

Also Known As: 10-(2-Aminoethylamino)-8-methylsulfonyl-10,11-dihydrodibenzo(b,f)thiepin dipicrate|1,2-Ethanediamine, N-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-, compd. with 2,4,6-trinitrophenol (1:2)|N'-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl|2,4,6-Trinitrophenol--N~1~-[8-(methanesulfonyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]ethane-1,2-diamine (2/1)|N'-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine,2,4,6-trinitrophenol|N'-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine; 2,4,6-trinitrophenol

Molecular Formula	C29H26N8O16S2
Molecular Weight	806.0908 g/mol
LogP	4.6204
Topological Polar Surface Area	371.49 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	19
Rotatable Bonds	10
Exact Mass	806.0908
Monoisotopic Mass	806.0908
Heavy Atoms	55
Complexity	2162.3945

Chemical Identifiers

CAS Number	74667-85-9
SMILES	CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2NCCN.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]