Geometry & MOs

Info

ID:

314366

PubChem CID:

126621711

Reduced:

NSH21C38 (1)

Stoich.:

ABC21D38 (1)

Weight, g/mol:

744.234768

ΔHf, kcal/mol:

165.56

Dipole, Da:

0.38

IP(EA), eV:

 -8.02(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(9-phenylcarbazol-3-yl)-1,2-dihydrobenzo[h]quinazolin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC5=CC=CC6=C5C7=C(C=CC=C47)C=C6)C=C8C(=C3)C=CC9=C8SC1=CC=CC=C91

DOS

IR

Vibrations