Geometry & MOs

Info

ID:	429481
PubChem CID:	135169530
Reduced:	ClOF3N8H16C22 (1)
Stoich.:	ABC3D8E16F22 (1)
Weight, g/mol:	716.257612
ΔH_f, kcal/mol:	-21.44
Dipole, Da:	7.48
IP(EA), eV:	-9.28(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-phenyl-11-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CC2=CC=CC=C2C(=N1)N=C(/C(=C\N)/C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)C(F)(F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CC2=CC=CC=C2C(=N1)N=C(/C(=C\N)/C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):