Geometry & MOs

Info

ID:

176305

PubChem CID:

76031815

Reduced:

GaS2N14O17C69H96 (1)

Stoich.:

AB2C14D17E69F96 (1)

Weight, g/mol:

848.377483

ΔHf, kcal/mol:

-621.94

Dipole, Da:

8.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.076521

Charge, e:

 0

Chem-info

IUPAC name:

N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-3-ethynyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

Drug info:

PubChemData

Smile

CC(C(CO)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)C(CS)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)O.[Ga]

DOS

IR

Vibrations