Geometry & MOs

Info

ID:

438071

PubChem CID:

135227642

Reduced:

OF2N4H18C20 (1)

Stoich.:

AB2C4D18E20 (1)

Weight, g/mol:

1375.324179

ΔHf, kcal/mol:

-38.95

Dipole, Da:

2.89

IP(EA), eV:

-8.09(-0.7)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

15-[3-[4-[24-(19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-14-yl]phenyl]phenyl]-13-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC=CC=C2OC(F)F)C(=NC3=CC=CC=C3N)NN

DOS

IR

Vibrations