Geometry & MOs

Info

ID:

441194

PubChem CID:

135233527

Reduced:

N3H35C51 (1)

Stoich.:

A3B35C51 (1)

Weight, g/mol:

706.334799

ΔHf, kcal/mol:

226.19

Dipole, Da:

3.06

IP(EA), eV:

 -7.99(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[4-(5-methyl-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)phenyl]-17-phenyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,14,16(24),18,20,22-undecaene

Drug info:

PubChemData

Smile

C1CC2=CC3=C(C=C2C4=CC5=CC=CC=C5C=C4C1C6=NC7=CC=CC=C7C(=N6)C8=CC=C(C=C8)C9=CC=CC=C9)C1=CC=CC=C1N3C1=CC=CC=C1

DOS

IR

Vibrations