Geometry & MOs

Info

ID:

435715

PubChem CID:

135192238

Reduced:

O2N3H31C53 (1)

Stoich.:

A2B3C31D53 (1)

Weight, g/mol:

752.319149

ΔHf, kcal/mol:

212.31

Dipole, Da:

1.69

IP(EA), eV:

 -8.41(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-methyl-4-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-2-naphthalen-1-yl-6-(10-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaenyl)pyrimidine

Drug info:

PubChemData

Smile

C1CC2=C(C=C1)C3=C(C=C2)OC4=C3C5=CC=CC=C5C=C4C6=NC(=NC(=N6)C7=CC8=CC=CC=C8C9=C7OC1=C9C2=CC=CC=C2C=C1)C1=CC=CC2=CC=CC=C21

DOS

IR

Vibrations