Geometry & MOs

Info

ID:	377134
PubChem CID:	134223172
Reduced:	NC17H27 (1)
Stoich.:	AB17C27 (1)
Weight, g/mol:	690.281718
ΔH_f, kcal/mol:	10.03
Dipole, Da:	2.48
IP(EA), eV:	-8.2(1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-5-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyl-4,4a-dihydrocarbazol-2-yl]benzenethiol

Drug info:

PubChemData

Smile

CC1CC2CC1(C2C(=C)NC3CCC(=CC3)C)C

DOS

IR

Vibrations