Geometry & MOs

Info

ID:

314332

PubChem CID:

126621476

Reduced:

NSH21C38 (1)

Stoich.:

ABC21D38 (1)

Weight, g/mol:

617.156184

ΔHf, kcal/mol:

166.72

Dipole, Da:

2.75

IP(EA), eV:

 -8.06(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)C=C8C(=C3)C=CC9=C8C1=CC=CC=C1S9

DOS

IR

Vibrations