Geometry & MOs

Info

ID:

325932

PubChem CID:

126685642

Reduced:

Br2F2N9O9C50H53 (1)

Stoich.:

A2B2C9D9E50F53 (1)

Weight, g/mol:

857.402151

ΔHf, kcal/mol:

-309.64

Dipole, Da:

4.62

IP(EA), eV:

 -8.76(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,5,19,19-tetramethyl-N-[3-methyl-4-(2-methylphenyl)phenyl]-N-(4-phenylphenyl)nonacyclo[18.16.0.02,18.04,16.06,15.09,14.022,35.023,28.029,34]hexatriaconta-1(20),2,4(16),6(15),7,9,11,13,17,21,23,25,27,29,31,33,35-heptadecaen-8-amine

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCC4CCN(CC4)C(=O)OCCN(CCOC=O)CCOC(=O)N5CCC(CC5)COC6=CC7=C(C=C6)C(=NC=N7)NC8=C(C=C(C=C8)Br)F

DOS

IR

Vibrations