Geometry & MOs

Info

ID:

412236

PubChem CID:

135085120

Reduced:

CoN2O2C36H56 (1)

Stoich.:

AB2C2D36E56 (1)

Weight, g/mol:

712.24372

ΔHf, kcal/mol:

-162.16

Dipole, Da:

32.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.151367

Charge, e:

 0

Chem-info

IUPAC name:

28,34-ditert-butyl-31-chloro-30,32-dioxa-23,40-diaza-31-aluminanonacyclo[31.6.2.222,25.02,11.05,10.012,21.013,18.024,29.037,41]tritetraconta-1(40),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28,33,35,37(41),38,42-icosaene

Drug info:

PubChemData

Smile

CC(C1=C/C(=C/NC(C(N/C=C/2\C(=O)C(=CC(=C2)C(C)(C)C)C(C)(C)C)(C)C)(C)C)/C(=O)C(=C1)C(C)(C)C)(C)C.[Co]

DOS

IR

Vibrations