Geometry & MOs

Info

ID:

298497

PubChem CID:

117650270

Reduced:

N3H55C68 (1)

Stoich.:

A3B55C68 (1)

Weight, g/mol:

813.408299

ΔHf, kcal/mol:

300.26

Dipole, Da:

1.46

IP(EA), eV:

 -7.71(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-tert-butyl-3,15-bis(2,4-dimethylphenyl)-9-(4-phenylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaene

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C3=CC=CC(=C3)N(C4=CC(=CC=C4)N(C5=C6C=CC7=C8C6=C(C2=C5)C=CC8=CC(=C7)C(C)(C)C)C9=C(C=C(C=C9)C)C)C1=C2C=CC=CC2=C(C2=CC=CC=C21)C1=CC=CC=C1)C

DOS

IR

Vibrations