Geometry & MOs

Info

ID:	442836
PubChem CID:	135256520
Reduced:	BrClFN4O4C32H33 (1)
Stoich.:	ABCD4E4F32G33 (1)
Weight, g/mol:	563.256422
ΔH_f, kcal/mol:	-161.7
Dipole, Da:	10.27
IP(EA), eV:	-9.19(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-[1-(3,9-dimethyl-8-methylidene-3,4,7,15-tetrazatetracyclo[12.7.1.02,6.016,21]docosa-1(22),2(6),4,14,16(21)-pentaen-13-yl)-6-methylidenepyrimidin-4-yl]benzonitrile

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

C[C@@H]1CCC[C@@H](C2=NC3=C(CCC3)C(=C2)C4=C(C=C(C=C4)NC(=O)OC)NC1=O)NCCC(=O)C5=C(C=CC(=C5F)Cl)Br

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

C[C@@H]1CCC[C@@H](C2=NC3=C(CCC3)C(=C2)C4=C(C=C(C=C4)NC(=O)OC)NC1=O)NCCC(=O)C5=C(C=CC(=C5F)Cl)Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):