Geometry & MOs

Info

ID:

314422

PubChem CID:

126621785

Reduced:

S2N3H31C54 (1)

Stoich.:

A2B3C31D54 (1)

Weight, g/mol:

721.218784

ΔHf, kcal/mol:

271.7

Dipole, Da:

2.22

IP(EA), eV:

 -8.07(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-2-(3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-[1]benzofuro[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C5C=CC6=C(C5=C4)SC7=C6C=C(C=C7)C8=CC=CC=C8)C9=NC(=C1C2=C(C=CC3=CC=CC=C32)SC1=N9)C1=CC=CC=C1

DOS

IR

Vibrations