Geometry & MOs

Info

ID:

447068

PubChem CID:

135280003

Reduced:

N2O8C45H64 (1)

Stoich.:

A2B8C45D64 (1)

Weight, g/mol:

799.273596

ΔHf, kcal/mol:

-387.08

Dipole, Da:

6.72

IP(EA), eV:

 -9.8(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

19-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-8-(2-phenylquinazolin-4-yl)-1,8-diazahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14(24),15,17,19,21-undecaene

Drug info:

PubChemData

Smile

C[C@H]1[C@H](CC[C@]2(C1CC[C@@]3(C2CC[C@H]4[C@]3(CC[C@@]5(C4=C(C(=O)C5)C(C)C)NC(=O)C(C)(C)NC(=O)C6=COC=C6)C)C)C)OC(=O)[C@H]7C[C@H](C7(C)C)C(=O)O

DOS

IR

Vibrations