Geometry & MOs

Info

ID:

315744

PubChem CID:

126628656

Reduced:

O2N3C47H58 (2)

Stoich.:

A2B3C47D58 (2)

Weight, g/mol:

2772.729917

ΔHf, kcal/mol:

-112.28

Dipole, Da:

0.26

IP(EA), eV:

 -9.21(-2.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[14,32-bis(2-decyltetradecyl)-13,15,31,33-tetraoxo-23-phenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(36),2(26),3,5,7,9(40),10(19),11(16),12(39),17,20,22,24,27(37),28,30(38),34-heptadecaen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-14,32-bis(2-decyltetradecyl)-23-phenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(36),2(26),3,5,7,9(40),10(19),11(16),12(39),17,20,22,24,27(37),28,30(38),34-heptadecaene-13,15,31,33-tetrone

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C4N=C6C(=C7C(=C(C6=N5)C8=CC=CC=C8)N=C9C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC(CCCCCCCCCC)CCCCCCCCCCCC)C9=N7)C2=CC=CC=C2)C1=O

DOS

IR

Vibrations