Geometry & MOs

Info

ID:

433057

PubChem CID:

135173194

Reduced:

N2H17C27 (2)

Stoich.:

A2B17C27 (2)

Weight, g/mol:

621.352634

ΔHf, kcal/mol:

280.37

Dipole, Da:

4.3

IP(EA), eV:

 -8.26(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S,12S)-12-benzyl-9-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=CC=CC=C32)N4C5=C(C=C(C=C5)C6=C7C8=CC=CC=C8C(C7=CC=C6)(C9=CC=CC=C9)C1=CN=CC=C1)C1=C4C=CC2=CC=CC=C21

DOS

IR

Vibrations