Geometry & MOs

Info

ID:

407909

PubChem CID:

135080664

Reduced:

BN6O13H55C70 (1)

Stoich.:

AB6C13D55E70 (1)

Weight, g/mol:

3944.39838

ΔHf, kcal/mol:

-142.39

Dipole, Da:

31.72

IP(EA), eV:

 -6.92(-4.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

trizinc;33-[[4,6-bis[[15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]-1,3,5-triazin-2-yl]oxy]-6,7,15,16,24,25-hexakis(hexylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

[B-]12(N3C4=C(C(=C3N=C5[N+]1=C(C(=C5C6=CC=C(C=C6)C(=O)OC)C7=CC=C(C=C7)C(=O)OC)N=C8N2C(=N4)C(=C8C9=CC=C(C=C9)C(=O)OC)C1=CC=C(C=C1)C(=O)OC)C1=CC=C(C=C1)C(=O)OC)C1=CC=C(C=C1)C(=O)OC)OC1=CC=C(C=C1)C(C)(C)C

DOS

IR

Vibrations