Geometry & MOs

Info

ID:

163216

PubChem CID:

57654854

Reduced:

Br2O5N6H72C73 (1)

Stoich.:

A2B5C6D72E73 (1)

Weight, g/mol:

988.471627

ΔHf, kcal/mol:

232.45

Dipole, Da:

15.49

IP(EA), eV:

 -6.1(-2.48)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[(E,3Z)-3-[3-benzyl-3-[[4-[[(2Z)-3-benzyl-1-methyl-2-[(E)-3-(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium

Drug info:

PubChemData

Smile

CCC#CN1/C(=C/C=C/C2=[N+](C3=C(C2(C)C)C4=CC=CC=C4C=C3)CCC(=O)CC[N+]5=C(C(C6=C5C=CC7=CC=CC=C67)(C)C)/C=C/C=C\8/N(C9=CC(=C(C=C9C82CCCCC2)[N+](=O)[O-])Br)C#CCC)/C2(C3=CC(=C(C=C13)Br)[N+](=O)[O-])CCCCC2

DOS

IR

Vibrations