Geometry & MOs

Info

ID:

324594

PubChem CID:

126677958

Reduced:

ON2H36C60 (1)

Stoich.:

AB2C36D60 (1)

Weight, g/mol:

650.235814

ΔHf, kcal/mol:

232.37

Dipole, Da:

2.06

IP(EA), eV:

 -7.95(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15,24-bis(4-phenylphenyl)-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C5=CC=CC=C53)C6=C(C=C4)C7=C(N6C8=CC=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2C2=CC=CC=C21)C=CC1=C7OC2=CC=CC=C12

DOS

IR

Vibrations