Geometry & MOs

Info

ID:	325944
PubChem CID:	126685708
Reduced:	OP3C17H36 (1)
Stoich.:	AB3C17D36 (1)
Weight, g/mol:	545.283098
ΔH_f, kcal/mol:	-54.08
Dipole, Da:	7.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.777840
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-ethyl-3-propyl-2,3-dihydroindol-1-yl)-5-[3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C[P+]1(CCC(C1)C[P+]2(CCC(C2)OC[P+](C)(C)C)C=C)C

DOS

IR

Vibrations