Geometry & MOs

Info

ID:

314393

PubChem CID:

126621744

Reduced:

NOH16C28 (2)

Stoich.:

ABC16D28 (2)

Weight, g/mol:

687.231063

ΔHf, kcal/mol:

194.7

Dipole, Da:

0.5

IP(EA), eV:

 -8.03(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)OC6=C5C=CC7=CC8=C(C=C76)N(C9=CC=CC=C98)C1=CC=CC=C1)C1=C2C=C2C(=C1)C=CC1=C2OC2=CC=CC=C12

DOS

IR

Vibrations