Geometry & MOs

Info

ID:

309624

PubChem CID:

126551093

Reduced:

ClOSN8C26H29 (1)

Stoich.:

ABCD8E26F29 (1)

Weight, g/mol:

686.22458

ΔHf, kcal/mol:

65.45

Dipole, Da:

3.04

IP(EA), eV:

 -8.35(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-5-phenylphenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

Drug info:

PubChemData

Smile

CCC1=C(C2=C(N1)N=C(N=C2N3CC[C@@H](C3)N)SC4=CC5=C(C=C4)C(=CC(=N5)C(=O)C)N6CC(C6)N)Cl

DOS

IR

Vibrations