Geometry & MOs

Info

ID:	439890
PubChem CID:	135229746
Reduced:	NO2H49C72 (1)
Stoich.:	AB2C49D72 (1)
Weight, g/mol:	781.243936
ΔH_f, kcal/mol:	217.79
Dipole, Da:	0.49
IP(EA), eV:	-7.99(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-dibenzothiophen-4-yl-N-(4-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-amine

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)N(C3=CC=C(C=C3)C4CC=CC5=C4C6=CC=CC=C6C57C8=C(C9=CC=CC=C9C=C8)OC2=C7C=CC3=CC=CC=C32)C2=CC=C(C=C2)C2=CC=CC3=C2OC2=CC=CC=C32)C2=CC=CC=C21)C

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(C2=C(C=C(C=C2)N(C3=CC=C(C=C3)C4CC=CC5=C4C6=CC=CC=C6C57C8=C(C9=CC=CC=C9C=C8)OC2=C7C=CC3=CC=CC=C32)C2=CC=C(C=C2)C2=CC=CC3=C2OC2=CC=CC=C32)C2=CC=CC=C21)C

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(C2=C(C=C(C=C2)N(C3=CC=C(C=C3)C4CC=CC5=C4C6=CC=CC=C6C57C8=C(C9=CC=CC=C9C=C8)OC2=C7C=CC3=CC=CC=C32)C2=CC=C(C=C2)C2=CC=CC3=C2OC2=CC=CC=C32)C2=CC=CC=C21)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):