Geometry & MOs

Info

ID:

437220

PubChem CID:

135216068

Reduced:

N2H74C83 (1)

Stoich.:

A2B74C83 (1)

Weight, g/mol:

698.247047

ΔHf, kcal/mol:

218.61

Dipole, Da:

1.9

IP(EA), eV:

 -7.91(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(4a,9a-dihydrocarbazol-9-yl)-22-carbazol-9-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C1=CC2=CC3=C(C=C2C=C1)N4C5=C(C=C6C=C(C=CC6=C5)C(C)CCC(C)C7=CC8=CC9=C(C=C8C=C7)N1C2=C(C=C5C=C(C=CC5=C2)C(C)C)C2=C1C9=CC(=C2)C1=CC=CC=C1C(C)(C)C)C1=CC(=CC3=C14)C1=CC=CC=C1C(C)C

DOS

IR

Vibrations