Geometry & MOs

Info

ID:

443442

PubChem CID:

135259044

Reduced:

S2N5C10H11 (1)

Stoich.:

A2B5C10D11 (1)

Weight, g/mol:

623.400626

ΔHf, kcal/mol:

129.04

Dipole, Da:

6.16

IP(EA), eV:

 -7.38(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-4-[4-[(5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine

Drug info:

PubChemData

Smile

CC(C)C1=C2C(=C(C3=C1N=S=N3)NC)N=S=N2

DOS

IR

Vibrations