Geometry & MOs

Info

ID:	439896
PubChem CID:	135229752
Reduced:	NOH47C73 (1)
Stoich.:	ABC47D73 (1)
Weight, g/mol:	797.275236
ΔH_f, kcal/mol:	258.37
Dipole, Da:	1.28
IP(EA), eV:	-8.11(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-(13-methyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)N(C3=CC4=C(C=C3)C5(C6=CC=CC=C6C7=CC=CC=C75)C8=CC=CC=C84)C9=CC=CC2=C9C3=CC=CC=C3C22C3=C(C4=CC=CC=C4C=C3)OC3=C2C=CC2=CC=CC=C23)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=CC4=C(C=C3)C5(C6=CC=CC=C6C7=CC=CC=C75)C8=CC=CC=C84)C9=CC=CC2=C9C3=CC=CC=C3C22C3=C(C4=CC=CC=C4C=C3)OC3=C2C=CC2=CC=CC=C23)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=CC4=C(C=C3)C5(C6=CC=CC=C6C7=CC=CC=C75)C8=CC=CC=C84)C9=CC=CC2=C9C3=CC=CC=C3C22C3=C(C4=CC=CC=C4C=C3)OC3=C2C=CC2=CC=CC=C23)C2=CC=CC=C21)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):