Geometry & MOs

Info

ID:

426449

PubChem CID:

135144196

Reduced:

NSH39C42 (1)

Stoich.:

ABC39D42 (1)

Weight, g/mol:

529.186421

ΔHf, kcal/mol:

98.86

Dipole, Da:

3.24

IP(EA), eV:

 -7.59(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-6'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-thiochromene]

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=CC(=CC3=CC=CC=C32)C4=CC=C(C=C4)N5C6=C(C=C(C=C6)C(C)(C)C)SC7=CC=CC=C75

DOS

IR

Vibrations