Geometry & MOs

Info

ID:	428145
PubChem CID:	135166259
Reduced:	N3H47C73 (1)
Stoich.:	A3B47C73 (1)
Weight, g/mol:	890.329714
ΔH_f, kcal/mol:	332.34
Dipole, Da:	0.84
IP(EA), eV:	-8.0(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-dibenzofuran-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3N(C4=CC=C(C=C4)C5=CC6=C(C=C5)C7=CC=CC=C7N6C8=CC=CC=C8)C9=CC=CC1=C9C2=CC=CC=C2C11C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3

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

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3N(C4=CC=C(C=C4)C5=CC6=C(C=C5)C7=CC=CC=C7N6C8=CC=CC=C8)C9=CC=CC1=C9C2=CC=CC=C2C11C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3

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

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3N(C4=CC=C(C=C4)C5=CC6=C(C=C5)C7=CC=CC=C7N6C8=CC=CC=C8)C9=CC=CC1=C9C2=CC=CC=C2C11C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):