Geometry & MOs

Info

ID:

378534

PubChem CID:

134224623

Reduced:

NH53C72 (1)

Stoich.:

AB53C72 (1)

Weight, g/mol:

623.239519

ΔHf, kcal/mol:

288.43

Dipole, Da:

2.15

IP(EA), eV:

 -7.97(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C/C(=C/C2=CC=CC3=CC=CC=C32)/C4=CC=C(C=C4)C5=CC=C(C=C5)N(C6=CC=C(C=C6)C7=CC=C(C=C7)/C=C(/CC8=CC=CC=C8)\C9=CC=CC1=CC=CC=C19)C1=CC=CC2=CC=CC=C21

DOS

IR

Vibrations