Geometry & MOs

Info

ID:	51723
PubChem CID:	12014449
Reduced:	NOH12C13 (4)
Stoich.:	ABC12D13 (4)
Weight, g/mol:	186.104465
ΔH_f, kcal/mol:	105.65
Dipole, Da:	2.91
IP(EA), eV:	-8.21(-2.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-6-phenylhex-4-ynal

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC=C2.CC1=CC2=C(C=C1)NC=C2.CC(C)(C)C1=CC=CC=C1N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=CC=C6C(C)(C)C)C2=O

DOS

IR

Vibrations