Geometry & MOs

Info

ID:

407893

PubChem CID:

135080648

Reduced:

SO2C8H8 (1)

Stoich.:

AB2C8D8 (1)

Weight, g/mol:

1071.609435

ΔHf, kcal/mol:

-59.79

Dipole, Da:

4.68

IP(EA), eV:

-9.48(-0.58)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

tert-butyliminotitanium(2+);7,7,10,10,20,20,23,23,33,33,36,36,46,46,49,49-hexadecamethyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,11,13,15,17,19(24),25,27(55),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene

Drug info:

PubChemData

Smile

C1[C@@H](COC1=O)C2=CC=CS2

DOS

IR

Vibrations