Geometry & MOs

Info

ID:

407904

PubChem CID:

135080659

Reduced:

IInN8O8C160H184 (1)

Stoich.:

ABC8D8E160F184 (1)

Weight, g/mol:

623.296874

ΔHf, kcal/mol:

218.53

Dipole, Da:

12.02

IP(EA), eV:

 -7.17(-2.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N-dibutyl-4-[2-(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),4,6,8,11,13,15,17,19,21,23,25,27-tetradecaen-1-yl)ethynyl]aniline

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1)OC2=CC3=CC4=C(C=C3C=C2OC5=CC(=CC(=C5)C(C)(C)C)C(C)(C)C)C6=NC4=NC7=C8C=C9C=C(C(=CC9=CC8=C1N7[In](N2C(=N6)C3=C(C2=NC2=NC(=N1)C1=C2C=C2C=C(C(=CC2=C1)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C=C1C=C(C(=CC1=C3)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)I)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C

DOS

IR

Vibrations