Geometry & MOs

Info

ID:

13893

PubChem CID:

399634

Reduced:

O2N11C43H51 (1)

Stoich.:

A2B11C43D51 (1)

Weight, g/mol:

753.42272

ΔHf, kcal/mol:

102.89

Dipole, Da:

9.81

IP(EA), eV:

 -7.72(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[14-[2-(dimethylamino)ethyl]-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,8,11,13(16)-heptaen-10-ylidene]-[3-[3-[[[14-[2-(dimethylamino)ethyl]-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,8,11,13(16)-heptaen-10-ylidene]-hydroxymethyl]amino]propyl-methylamino]propylamino]methanol

Drug info:

PubChemData

Smile

CN(C)CCN1C2=C3C(=NC4=CC=CC=C4C3=N1)C(=C(NCCCN(C)CCCNC(=C5C=CC6=C7C5=NC8=CC=CC=C8C7=NN6CCN(C)C)O)O)C=C2

DOS

IR

Vibrations