Geometry & MOs

Info

ID:

386682

PubChem CID:

134982525

Reduced:

NiN4C43H48 (2)

Stoich.:

AB4C43D48 (2)

Weight, g/mol:

1244.807095

ΔHf, kcal/mol:

652.31

Dipole, Da:

12.0

IP(EA), eV:

 -5.33(-2.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,7-dibutyl-15-[4-[(E)-2-[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-12,18-diethyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin

Drug info:

PubChemData

Smile

CCCCC1=C(C2=CC3=NC(=C(C4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CCCC)C)CC)C)C6=CC=C(C=C6)/C=C/C7=CC=C(C=C7)C8=C9C(=C(C(=N9)C=C1C(=C(C(=CC2=NC(=CC4=C(C(=C8[N-]4)C)CC)C(=C2CCCC)C)[N-]1)CCCC)C)CC)C)C(=C3CC)C)C.[Ni+2].[Ni+2]

DOS

IR

Vibrations