Geometry & MOs

Info

ID:

436339

PubChem CID:

135199113

Reduced:

N3H53C64 (1)

Stoich.:

A3B53C64 (1)

Weight, g/mol:

885.502199

ΔHf, kcal/mol:

280.27

Dipole, Da:

3.14

IP(EA), eV:

 -8.76(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[6-[(E)-4-[4-[(1Z)-buta-1,3-dienyl]-6,6-diphenyl-6a,10a-dihydroindeno[2,1-g]isoquinolin-1-yl]hex-3-en-2-yl]-4a,4b,8a,10a-tetrahydrophenanthren-2-yl]-N-(7-methyl-1,2,3,4-tetrahydroquinolin-8-yl)propan-1-imine

Drug info:

PubChemData

Smile

CCC(/C=C\C(=C)C1=NC2=C(C=CC3=C2N=C(C=C3)C4=CC=CC=C4)C=C1)C5=CC=CC(=C5)C6=NC7=CC=CC=C7C8=C6C=C(C(=C8)C(C)(C9=CC=CC=C9)C1=CC=CC=C1)CC/C=C\C=C

DOS

IR

Vibrations