Geometry & MOs

Info

ID:	428711
PubChem CID:	135168025
Reduced:	NH23C36 (2)
Stoich.:	AB23C36 (2)
Weight, g/mol:	962.366099
ΔH_f, kcal/mol:	319.76
Dipole, Da:	0.29
IP(EA), eV:	-7.9(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)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]-2'-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7N8C9=CC=CC=C9C1=C8C6=CC=C1)C1=CC2=C(C3=CC=CC=C31)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1

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)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7N8C9=CC=CC=C9C1=C8C6=CC=C1)C1=CC2=C(C3=CC=CC=C31)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1

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)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7N8C9=CC=CC=C9C1=C8C6=CC=C1)C1=CC2=C(C3=CC=CC=C31)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):