Geometry & MOs

Info

ID:

325130

PubChem CID:

126681201

Reduced:

Br2F3O12N13C73H78 (1)

Stoich.:

A2B3C12D13E73F78 (1)

Weight, g/mol:

764.319149

ΔHf, kcal/mol:

-426.62

Dipole, Da:

7.98

IP(EA), eV:

 -8.66(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-phenyl-9-(15,15,19,19-tetramethyl-12-nonacyclo[18.16.0.02,18.04,16.05,14.06,11.022,35.023,28.029,34]hexatriaconta-1(20),2,4(16),5(14),6,8,10,12,17,21,23,25,27,29,31,33,35-heptadecaenyl)-1,10-phenanthroline

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC2=NC=NC3=C2C=C(C(=C3)OCC4CCN(CC4)C(=O)OCCN(CCOC(=O)N5CCC(CC5)COC6=C(C=C7C(=C6)N=CN=C7NC8=C(C=C(C=C8)Br)F)OC)CCOC(=O)N9CCC(CC9)COC1=C(C=C2C(=C1)N=CN=C2NC1=C(C=C(C=C1)Br)F)OC)CO)F

DOS

IR

Vibrations