Geometry & MOs

Info

ID:

407903

PubChem CID:

135080658

Reduced:

Cl4O4N8H17C36 (2)

Stoich.:

A4B4C8D17E36 (2)

Weight, g/mol:

2588.23542

ΔHf, kcal/mol:

436.2

Dipole, Da:

12.18

IP(EA), eV:

 -9.16(-2.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,7,19,20,32,33,45,46-octakis(3,5-ditert-butylphenoxy)-54-iodo-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1(52),2(11),3,5,7,9,12,14(57),15(24),16,18,20,22,25,27,29,31,33,35,37,39,41(50),42,44,46,48,51(56)-heptacosaene

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OC2=C(C3=C(C(=C2OC4=CN=CC=C4)Cl)C5=NC6=NC(=NC7=C8C(=C(N7)N=C9C1=C(C(=C(C(=C1Cl)OC1=CN=CC=C1)OC1=CN=CC=C1)Cl)C(=N9)N=C3N5)C(=C(C(=C8Cl)OC1=CN=CC=C1)OC1=CN=CC=C1)Cl)C1=C6C(=C(C(=C1Cl)OC1=CN=CC=C1)OC1=CN=CC=C1)Cl)Cl

DOS

IR

Vibrations