Geometry & MOs

Info

ID:

378576

PubChem CID:

134224667

Reduced:

SN4H22C37 (1)

Stoich.:

AB4C22D37 (1)

Weight, g/mol:

587.199762

ΔHf, kcal/mol:

210.19

Dipole, Da:

0.95

IP(EA), eV:

 -8.28(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=CC=CC=C4C5=CC6=C(C=C53)SC7=CC8=CC=CC=C8C=C76)C9=CC=CC=C9

DOS

IR

Vibrations