Geometry & MOs

Info

ID:

431584

PubChem CID:

135171672

Reduced:

N2O2H36C57 (1)

Stoich.:

A2B2C36D57 (1)

Weight, g/mol:

781.218784

ΔHf, kcal/mol:

173.32

Dipole, Da:

0.83

IP(EA), eV:

 -7.97(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[9-[2-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-12-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole-3-carbonitrile

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(N4C6=CC7=C(C=C6)OC8=C7C=C9C1=CC=CC=C1OC9=C8)C=CC(=C5)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC=C1)C

DOS

IR

Vibrations