Geometry & MOs

Info

ID:

151123

PubChem CID:

53790821

Reduced:

N2O6C32H37 (2)

Stoich.:

A2B6C32D37 (2)

Weight, g/mol:

1008.421048

ΔHf, kcal/mol:

-433.1

Dipole, Da:

5.16

IP(EA), eV:

 -9.46(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[9-[butyl-[2-[4-[3-[2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-(2-phenylpropyl)pyrrol-3-yl]-2-phenylethyl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]ethyl]amino]benzo[a]phenoxazin-5-ylidene]-2-isocyanoacetonitrile

Drug info:

PubChemData

Smile

CC(C)(COC(=O)NCC1=CC=C(C=C1)CNC(=O)OCC(C)(C)C(=O)C(=O)N2CCCCC2C(=O)OC(CCC3=CC=CC=C3)C4=CC=CC=C4)C(=O)C(=O)N5CCCCC5C(=O)OC(CCC6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations