Geometry & MOs

Info

ID:	382872
PubChem CID:	134974273
Reduced:	N5O9C24H27 (1)
Stoich.:	A5B9C24D27 (1)
Weight, g/mol:	467.209658
ΔH_f, kcal/mol:	-258.84
Dipole, Da:	2.1
IP(EA), eV:	-9.8(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 16-[2-(4-nitrophenyl)ethynyl]tricyclo[12.2.2.26,9]icosa-1(16),6,8,14,17,19-hexaene-7-carboxylate

Drug info:

PubChemData

Smile

CC1(N(C(CO1)C2=NC(=CO2)C3=NC(=CO3)C4=N[C@@H](CO4)C5=NC(=CO5)C(=O)OC)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations