Geometry & MOs

Info

ID:	309902
PubChem CID:	126566242
Reduced:	NSC12H25 (1)
Stoich.:	ABC12D25 (1)
Weight, g/mol:	529.251798
ΔH_f, kcal/mol:	-36.55
Dipole, Da:	3.24
IP(EA), eV:	-8.47(0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclohexa-1,3-dien-1-yl-16-methyl-16-phenyl-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,18(26),19,21,23,27-undecaene

Drug info:

PubChemData

Smile

CCCC1CN(CC1C)CCCSC

DOS

IR

Vibrations