Geometry & MOs

Info

ID:

397798

PubChem CID:

135030742

Reduced:

O18H37C40 (1)

Stoich.:

A18B37C40 (1)

Weight, g/mol:

513.10921

ΔHf, kcal/mol:

-638.49

Dipole, Da:

5.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.598149

Charge, e:

 0

Chem-info

IUPAC name:

13-benzhydrylidene-15-(2-bromophenyl)-8-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C5=C(C=C(C6=C5OC(C(C6)O)C7=CC(=C(C=C7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O

DOS

IR

Vibrations