Geometry & MOs

Info

ID:

45206

PubChem CID:

10509319

Reduced:

SN5O7C40H63 (1)

Stoich.:

AB5C7D40E63 (1)

Weight, g/mol:

702.221816

ΔHf, kcal/mol:

-302.4

Dipole, Da:

5.96

IP(EA), eV:

 -9.03(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,15-bis(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)O

DOS

IR

Vibrations