Geometry & MOs

Info

ID:

445378

PubChem CID:

135266629

Reduced:

ClF2O2N4C33H45 (1)

Stoich.:

AB2C2D4E33F45 (1)

Weight, g/mol:

879.336723

ΔHf, kcal/mol:

-129.94

Dipole, Da:

2.5

IP(EA), eV:

 -8.22(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-[(1E,3E,5Z)-4-[4-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]hepta-1,3,5-trienyl]piperazin-1-yl]phenyl]-4-[[(2R)-1-cyclohepta-1,3,5-trien-1-ylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-nitrobenzenesulfonamide

Drug info:

PubChemData

Smile

CCN1CCC(CC1)OC(C)CCN(CCN)/C(=C(/C(=C/F)/C2=C(N(C(=C2C=O)C)C)C3=CC=C(C=C3)Cl)\F)/C=C\C

DOS

IR

Vibrations