Geometry & MOs

Info

ID:	180512
PubChem CID:	76647015
Reduced:	FS2N4O5C28H34 (1)
Stoich.:	AB2C4D5E28F34 (1)
Weight, g/mol:	463.287515
ΔH_f, kcal/mol:	-194.73
Dipole, Da:	4.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.996706
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl)-6-(anilinomethylidene)-4-phenylcyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)SCC(=O)NC2CCC(CC2)N3C(=O)C4C=C(C=NC4=[N+](C3=O)C5CCSCC5)F)OC

DOS

IR

Vibrations