Geometry & MOs

Info

ID:

316459

PubChem CID:

126630953

Reduced:

O3N4H34C63 (1)

Stoich.:

A3B4C34D63 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

230.0

Dipole, Da:

3.15

IP(EA), eV:

 -8.25(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-[2,4-bis[4-(9-thia-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-thia-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=C5C=C(C(=CC5=NC=C4)N6C7=CC=CC=C7C8=C6C=C9C1=CC=CC=C1OC9=C8)N1C2=CC=CC=C2C2=C1C=C1C4=CC=CC=C4OC1=C2)C=C1C2=CC=CC=C2OC1=C3

DOS

IR

Vibrations