Geometry & MOs

Info

ID:	449272
PubChem CID:	135297295
Reduced:	BrH19C22 (1)
Stoich.:	AB19C22 (1)
Weight, g/mol:	636.231397
ΔH_f, kcal/mol:	68.74
Dipole, Da:	2.37
IP(EA), eV:	-9.0(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(4,6-diphenylpyrimidin-2-yl)-11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5,7,9,12,15,17,19,22,24,26,28(32),29-pentadecaene

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

CC1=C(C=C(C=C1)/C(=C\C2=CC=C(C=C2)Br)/C3=CC=CC=C3)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=C(C=C(C=C1)/C(=C\C2=CC=C(C=C2)Br)/C3=CC=CC=C3)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):