Geometry & MOs

Info

ID:

316420

PubChem CID:

126630888

Reduced:

S3N5H43C76 (1)

Stoich.:

A3B5C43D76 (1)

Weight, g/mol:

1151.492697

ΔHf, kcal/mol:

373.92

Dipole, Da:

2.15

IP(EA), eV:

 -8.1(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC(=NC(=N5)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C=C1C2=CC=CC=C2SC1=C9)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1C4=CC=CC=C4SC1=C2)C=C1C2=CC=CC=C2SC1=C3

DOS

IR

Vibrations