Geometry & MOs

Info

ID:

379128

PubChem CID:

134353462

Reduced:

OSN6H64C110 (1)

Stoich.:

ABC6D64E110 (1)

Weight, g/mol:

833.315461

ΔHf, kcal/mol:

480.78

Dipole, Da:

1.35

IP(EA), eV:

 -8.07(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3'-[(1Z)-buta-1,3-dienyl]-6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-pyrano[3,2-b]carbazole]

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C4N2C5=CC=CC=C5C6(C4=CC=C3)C7=C(C8=C(C=C7)C9=CC=CC=C9N8C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C21)C1=CC2=C(C=C1)N1C3=CC=CC=C3C3(C4=CC=CC=C4SC4=C3C=C3C5=CC=CC=C5N(C3=C4)C3=CC=C(C=C3)N3C4=CC=CC=C4C4=CC=CC=C43)C3=CC=CC2=C31)OC1=CC=CC=C61

DOS

IR

Vibrations