Geometry & MOs

Info

ID:

380328

PubChem CID:

134970738

Reduced:

Cl2N4C37H39 (1)

Stoich.:

A2B4C37D39 (1)

Weight, g/mol:

610.263003

ΔHf, kcal/mol:

250.88

Dipole, Da:

5.88

IP(EA), eV:

0.0(0.0)

Spin(Sz, S2):

0.500000, 2.912301

Charge, e:

0

Chem-info

IUPAC name:

(5Z,9Z,19Z)-3,7-bis(2-chloroethyl)-15-cyclopenta-2,4-dien-1-ylidene-13,17-diethyl-2,8,12,18-tetramethyl-22,23-dihydro-21H-porphyrin

Drug info:

PubChemData

Smile

CCC1=C(/C/2=C/C3=C(C(=C(N3)/C=C\4/C(=C(/C(=C/C5=C(C(=C([N-]5)C(=C6C=CC=C6)C1=N2)CC)C)/N4)C)CCCl)CCCl)C)C

DOS

IR

Vibrations