Geometry & MOs

Info

ID:

412006

PubChem CID:

135084869

Reduced:

N4O6H33C34 (2)

Stoich.:

A4B6C33D34 (2)

Weight, g/mol:

1338.693398

ΔHf, kcal/mol:

-116.82

Dipole, Da:

31.26

IP(EA), eV:

 -7.42(-2.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-6-[2-[(1S)-2,2-dimethylcyclopropyl]-2-oxoethyl]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;cobalt(2+)

Drug info:

PubChemData

Smile

COC1=C(C(=CC=C1)OC)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=C(C=CC=C7NC(=O)[C@H]8CCCO8)NC(=O)[C@H]9CCCO9)C=C5)C1=C(C=CC=C1OC)OC)C=C4)C1=C(C=CC=C1NC(=O)[C@H]1CCCO1)NC(=O)[C@H]1CCCO1)N3

DOS

IR

Vibrations