Geometry & MOs

Info

ID:

180670

PubChem CID:

76665790

Reduced:

SO2N6H23C25 (1)

Stoich.:

AB2C6D23E25 (1)

Weight, g/mol:

605.18939

ΔHf, kcal/mol:

85.23

Dipole, Da:

5.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.267724

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine

Drug info:

PubChemData

Smile

CC1=C(N2C=C(C=CC2=N1)C=O)C3=NC(=C(S3)C4=NC=[N+](N4)C5CCCCO5)C6=CC=CC=C6

DOS

IR

Vibrations