Geometry & MOs

Info

ID:

426372

PubChem CID:

135143664

Reduced:

NOH24C41 (2)

Stoich.:

ABC24D41 (2)

Weight, g/mol:

704.319149

ΔHf, kcal/mol:

566.88

Dipole, Da:

8.64

IP(EA), eV:

 -6.96(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3'-[(1Z)-buta-1,3-dienyl]-6'-(4-carbazol-9-ylphenyl)-1',1',2'-trimethylspiro[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'-naphthalene]

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC4=C(C35C6=CC=CC=C6N7C8=C(C=C(C=C8)C9=CC1=C(C=C9)C=CC2=C1OC1=C(C22C3=CC=CC=C3N3C6=CC=CC=C6C6=C3C2=CC=C6)C=CC2=CC=CC=C21)C1=C7C5=CC=C1)C=C(C=C4)C1=CC=CC=C1

DOS

IR

Vibrations