Geometry & MOs

Info

ID:

431590

PubChem CID:

135171678

Reduced:

O2N3H43C72 (1)

Stoich.:

A2B3C43D72 (1)

Weight, g/mol:

764.246378

ΔHf, kcal/mol:

268.0

Dipole, Da:

2.01

IP(EA), eV:

 -7.96(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

21-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-10-(9-phenylcarbazol-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=CC=CC=C4C5=C3C=C(C=C5)C6=CC7=C(C=C6)N(C8=C7C=C(C=C8)C9=CC1=C(C=C9)N(C2=CC=CC=C21)C1=CC2=C(C=C1)OC1=C2C=C2C(=C1)C1=CC=CC=C1O2)C1=CC=CC=C1

DOS

IR

Vibrations