Geometry & MOs

Info

ID:

428477

PubChem CID:

135167422

Reduced:

NH24C37 (2)

Stoich.:

AB24C37 (2)

Weight, g/mol:

462.12281

ΔHf, kcal/mol:

328.59

Dipole, Da:

1.65

IP(EA), eV:

 -7.99(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethyl-lambda4-sulfane

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3N(C4=CC5=C(C=C4)C6(C7=CC=CC=C75)C8=CC=CC=C8N9C1=CC=CC=C1C1=C9C6=CC=C1)C1=CC=CC2=C1C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations