Geometry & MOs

Info

ID:

214511

PubChem CID:

85083139

Reduced:

BrClO3N4H24C25 (1)

Stoich.:

ABC3D4E24F25 (1)

Weight, g/mol:

543.36472

ΔHf, kcal/mol:

19.26

Dipole, Da:

9.38

IP(EA), eV:

 -8.96(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine

Drug info:

PubChemData

Smile

C1CC2=C(C(C3=C1C=CC=C3Cl)N4CCN(CC4)C(=O)CC5=CC=[N+](C=C5)[O-])[N+](=CC(=C2)Br)[O-]

DOS

IR

Vibrations