Geometry & MOs

Info

ID:

378668

PubChem CID:

134224762

Reduced:

SN4H38C64 (1)

Stoich.:

AB4C38D64 (1)

Weight, g/mol:

690.21297

ΔHf, kcal/mol:

315.43

Dipole, Da:

2.63

IP(EA), eV:

 -8.0(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-phenyl-2-(9-phenylcarbazol-3-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)N3C4=C(C=C(C=C4)C5=CC6=C(C7=CC=CC=C75)N(C8=CC=CC=C86)C9=CC=CC=C9)C1=CC2=C(C=C13)SC1=C2C2=CC=CC=C2C=C1)C1=CC=CC2=CC=CC=C21

DOS

IR

Vibrations