Geometry & MOs

Info

ID:

437597

PubChem CID:

135226644

Reduced:

N2S3O5H26C43 (1)

Stoich.:

A2B3C5D26E43 (1)

Weight, g/mol:

821.496051

ΔHf, kcal/mol:

5.57

Dipole, Da:

3.97

IP(EA), eV:

 -8.95(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-cyclohepta-1,3,6-trien-1-ylphenyl)-4-[(4Z,7Z)-cycloocta-1,2,4,7-tetraen-1-yl]-2-[(4Z,7Z)-cycloocta-2,4,7-trien-1-yl]-N-[(3E,5Z,8Z)-8-[(7-ethenyl-6-ethyl-6-methyl-5,9-dihydrobenzo[7]annulen-9-yl)methyl]deca-1,3,5,8-tetraen-4-yl]aniline

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N(C3=CC=CC=C3S2(=O)=O)C4=CC=C(C=C4)C5=CC6=C(C=C5)SC7=C(C6=O)C=CC(=C7)N8C9=CC=CC=C9S(=O)(=O)C1=CC=CC=C18

DOS

IR

Vibrations