Geometry & MOs

Info

ID:

428096

PubChem CID:

135166050

Reduced:

SN4H28C47 (1)

Stoich.:

AB4C28D47 (1)

Weight, g/mol:

653.192569

ΔHf, kcal/mol:

262.83

Dipole, Da:

2.66

IP(EA), eV:

 -8.31(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)N5C6=C(C7=C(C=C6)SC8=CC=CC=C87)C9=C5C1=CC=CC=C1C1=CC=CC=C19

DOS

IR

Vibrations