Geometry & MOs

Info

ID:

47556

PubChem CID:

10534335

Reduced:

N8O9C59H91 (1)

Stoich.:

A8B9C59D91 (1)

Weight, g/mol:

1162.765697

ΔHf, kcal/mol:

-406.97

Dipole, Da:

10.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756743

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2-[4-[2-[4-[2-[2,5-bis(3-methylbutoxy)phenyl]ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl-trimethylsilane

Drug info:

PubChemData

Smile

C[C@H](CCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)C7=C[N+](=CC=C7)C)C)C

DOS

IR

Vibrations