Geometry & MOs

Info

ID:

316385

PubChem CID:

126630843

Reduced:

N5O5C32H45 (1)

Stoich.:

A5B5C32D45 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

-198.01

Dipole, Da:

2.63

IP(EA), eV:

 -8.99(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[4-[2,6-bis[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

Drug info:

PubChemData

Smile

CCC1=NC2=C(C=CC(=C2)/C=C/C(C)(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N3CCCC(N3)C(=O)OC)C=C1C

DOS

IR

Vibrations