Geometry & MOs

Info

ID:

316450

PubChem CID:

126630929

Reduced:

O3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1073.33659

ΔHf, kcal/mol:

309.15

Dipole, Da:

2.7

IP(EA), eV:

 -8.17(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N=C6C7=CC(=CC=C7)N8C9=C(C1=CC=CC=C18)C1=C(C=C9)OC2=CC=CC=C21)C1=CC=C(C=C1)N1C2=C(C4=CC=CC=C41)C1=C(C=C2)OC2=CC=CC=C21)C=CC1=C3C2=CC=CC=C2O1

DOS

IR

Vibrations