Geometry & MOs

Info

ID:

431579

PubChem CID:

135171667

Reduced:

SO2N4H32C58 (1)

Stoich.:

AB2C4D32E58 (1)

Weight, g/mol:

850.2654

ΔHf, kcal/mol:

239.19

Dipole, Da:

1.87

IP(EA), eV:

 -8.09(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[8-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-3,4-dihydrodibenzothiophen-2-yl]carbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=C2SC4=CC=CC=C43)N5C6=C(C=C(C=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C98)C1=CC2=C(C=C1)OC1=C2C=C2C3=CC=CC=C3OC2=C1)C1=CC=CC=C15

DOS

IR

Vibrations