Geometry & MOs

Info

ID:	432970
PubChem CID:	135173107
Reduced:	N5H39C55 (1)
Stoich.:	A5B39C55 (1)
Weight, g/mol:	254.13068
ΔH_f, kcal/mol:	292.13
Dipole, Da:	2.9
IP(EA), eV:	-8.44(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-(3-phenoxyphenyl)butanal

Drug info:

PubChemData

Smile

C1CC(=CC=C1)C2(C3=CC=CC=C3C4=C(C=CC=C42)C5=CC6C(C=C5)N(C7=C6C8=CC=CC=C8C=C7)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1)C1=CN=CC=C1

DOS

IR

Vibrations