Geometry & MOs

Info

ID:

325012

PubChem CID:

126679225

Reduced:

NOH13C21 (2)

Stoich.:

ABC13D21 (2)

Weight, g/mol:

700.238688

ΔHf, kcal/mol:

134.97

Dipole, Da:

3.27

IP(EA), eV:

 -7.93(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(4-fluorophenyl)-4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CC=C(C=C1)N2C3=C(C4=C2C5=C(C=C4)N(C6=CC=CC=C65)C7=CC8=C(C=C7)OC9=CC=CC=C98)C1=C(C=C3)C2=CC=CC=C2O1

DOS

IR

Vibrations