Geometry & MOs

Info

ID:

377443

PubChem CID:

134223495

Reduced:

O2N5H65C105 (1)

Stoich.:

A2B5C65D105 (1)

Weight, g/mol:

1343.395018

ΔHf, kcal/mol:

405.18

Dipole, Da:

3.94

IP(EA), eV:

 -8.02(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-phenyl-18-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-11-[14-phenyl-18-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-11-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)N(C5=C4C=CC(=C5)C6=CC7=C(C=C6)N(C8=C7C=C9C1=C(C(=CC=C1)C1=CC2=C(C3=C(N2C2=CC=CC=C2)C=C(C=C3)C2=CC3=C(C=C2)N(C2=C3C=C3C4=CC=CC=C4OC3=C2)C2=CC=CC=C2)C2=C1C1=CC=CC=C1N2C1=CC=CC=C1)OC9=C8)C1=CC=CC=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations