Geometry & MOs

Info

ID:

409853

PubChem CID:

135082640

Reduced:

TiCl2O4H40C61 (1)

Stoich.:

AB2C4D40E61 (1)

Weight, g/mol:

836.29266

ΔHf, kcal/mol:

502.07

Dipole, Da:

6.67

IP(EA), eV:

 -7.71(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-naphthalen-1-yl-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(O[C@H]([C@@H](O2)C3(C4=C(C5=CC=CC=C5C=C4)C6=C3C=CC7=CC=CC=C76)O)C8(C9=C(C1=CC=CC=C1C=C9)C1=C8C=CC2=CC=CC=C21)O)C1=CC=CC2=CC=CC=C21.Cl[Ti]Cl

DOS

IR

Vibrations