Geometry & MOs

Info

ID:	16829
PubChem CID:	477106
Reduced:	N4C15H21 (2)
Stoich.:	A4B15C21 (2)
Weight, g/mol:	514.353243
ΔH_f, kcal/mol:	106.32
Dipole, Da:	3.87
IP(EA), eV:	-8.46(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-ylmethyl)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

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

C1CN(CCNCC2=CC=CC(=N2)CN1)CC3=CC=C(C=C3)CN4CCNCC5=NC(=CC=C5)CNCC4

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

C1CN(CCNCC2=CC=CC(=N2)CN1)CC3=CC=C(C=C3)CN4CCNCC5=NC(=CC=C5)CNCC4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):