Geometry & MOs

Info

ID:	314466
PubChem CID:	126621869
Reduced:	NH22C29 (2)
Stoich.:	AB22C29 (2)
Weight, g/mol:	450.03678
ΔH_f, kcal/mol:	204.69
Dipole, Da:	1.24
IP(EA), eV:	-7.66(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromophenyl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C4=CC5=C(C=C4C=C2)C6=C(N5C7=CC=CC=C7)C=CC(=C6)N(C8=CC9=C(C=C8)C1=CC=CC=C1C9(C)C)C1=CC=CC(=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations