Geometry & MOs

Info

ID:	226296
PubChem CID:	87350382
Reduced:	BrO2C29H47 (1)
Stoich.:	AB2C29D47 (1)
Weight, g/mol:	706.399525
ΔH_f, kcal/mol:	-165.45
Dipole, Da:	2.91
IP(EA), eV:	-9.28(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-(benzotriazol-2-yl)-6-tert-butyl-4-[2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1H-benzotriazol-4-ylidene]cyclohexa-2,5-dien-1-one

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](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)CBr)C)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

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)CBr)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):