Geometry & MOs

Info

ID:

328716

PubChem CID:

126726755

Reduced:

NSO5H43C51 (1)

Stoich.:

ABC5D43E51 (1)

Weight, g/mol:

793.232051

ΔHf, kcal/mol:

-38.93

Dipole, Da:

10.68

IP(EA), eV:

 -8.14(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-[[5-[5-[16-(9,9-dimethylfluoren-3-yl)-16-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-8-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCOC1=C(SC(=C1)C2=CC3=C(C=C2)N(C4C3CCC4)C5=CC=C(C=C5)C=C(C6=CC=CC=C6)C7=CC=CC=C7)/C=C/8\C(=O)C9=C(C8=O)C=C(C=C9)C(=O)O

DOS

IR

Vibrations