Geometry & MOs

Info

ID:

407894

PubChem CID:

135080649

Reduced:

TiN9C68H81 (1)

Stoich.:

AB9C68D81 (1)

Weight, g/mol:

1017.371102

ΔHf, kcal/mol:

187.1

Dipole, Da:

7.44

IP(EA), eV:

 -7.05(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6,15,24-tris(N-phenylanilino)-11,20,29,30,31-pentaza-2-azonia-1-boranuidanonacyclo[17.10.1.13,28.02,10.04,9.012,30.013,18.021,29.022,27]hentriaconta-2(10),3(31),4(9),5,7,11,13(18),14,16,19,21,23,25,27-tetradecaen-1-yl]oxy]benzaldehyde

Drug info:

PubChemData

Smile

CC1(CCC(C2=CC3=C4[N-]C(=C3C=C21)N=C5C6=CC7=C(C=C6C(=N5)N=C8C9=CC1=C(C=C9C(=NC2=NC(=N4)C3=CC4=C(C=C32)C(CCC4(C)C)(C)C)[N-]8)C(CCC1(C)C)(C)C)C(CCC7(C)C)(C)C)(C)C)C.CC(C)(C)N=[Ti+2]

DOS

IR

Vibrations