Geometry & MOs

Info

ID:	448795
PubChem CID:	135293649
Reduced:	NSC16H34 (1)
Stoich.:	ABC16D34 (1)
Weight, g/mol:	788.293997
ΔH_f, kcal/mol:	-16.84
Dipole, Da:	2.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906756
Charge, e:	0

Chem-info

IUPAC name:

1'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

Drug info:

PubChemData

Smile

CCC(C)(CC(C)C)C(=C)C[N+](C)(C)CCCS

DOS

IR

Vibrations