Geometry & MOs

Info

ID:

408432

PubChem CID:

135081198

Reduced:

ZnO2S6N8H64C75 (1)

Stoich.:

AB2C6D8E64F75 (1)

Weight, g/mol:

1302.3633

ΔHf, kcal/mol:

520.56

Dipole, Da:

8.0

IP(EA), eV:

 -7.94(-2.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15,24,33-tris[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC4=C(C=C3)C5=NC6=NC(=NC7=C8C=C(C=CC8=C([N-]7)N=C9C1=C(C=CC(=C1)C1=CC=C(S1)C1=CC=C(S1)CCCCCC)C(=N9)N=C4[N-]5)C(=O)O)C1=C6C=C(C=C1)C1=CC=C(S1)C1=CC=C(S1)CCCCCC.[Zn+2]

DOS

IR

Vibrations