Geometry & MOs

Info

ID:

316483

PubChem CID:

126630990

Reduced:

O2N5H37C61 (1)

Stoich.:

A2B5C37D61 (1)

Weight, g/mol:

1123.35224

ΔHf, kcal/mol:

233.01

Dipole, Da:

2.91

IP(EA), eV:

 -8.33(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-[2,4-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]quinazolin-6-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

CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=CC=CC=C5N4C6=NC(=CC(=N6)N7C8=CC=CC=C8C9=CC1=C(C=C97)OC2=CC=CC=C21)N1C2=CC=CC=C2C2=CC3=C(C=C21)OC1=CC=CC=C13)C

DOS

IR

Vibrations