8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)

C16H10F6N2O6Pd — CID 139150658

IUPAC8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Pd+2].c1cnc2c(c1)OCCOc1cccnc1-2
InChIInChI=1S/C12H10N2O2.2C2HF3O2.Pd/c1-3-9-11(13-5-1)12-10(4-2-6-14-12)16-8-7-15-9;2*3-2(4,5)1(6)7;/h1-6H,7-8H2;2*(H,6,7);/q;;;+2/p-2
InChIKeyWJYIXCBTFLFINZ-UHFFFAOYSA-L
MW546.67 g/mol
LogP0.51
Rot. Bonds

About 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)

8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate) (PubChem CID 139150658) has the molecular formula C16H10F6N2O6Pd and a molecular weight of 546.67 g/mol. Its IUPAC name is 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)
PubChem CID139150658
Molecular FormulaC16H10F6N2O6Pd
Molecular Weight546.67 g/mol
Exact Mass545.95
IUPAC Name8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Pd+2].c1cnc2c(c1)OCCOc1cccnc1-2
InChIInChI=1S/C12H10N2O2.2C2HF3O2.Pd/c1-3-9-11(13-5-1)12-10(4-2-6-14-12)16-8-7-15-9;2*3-2(4,5)1(6)7;/h1-6H,7-8H2;2*(H,6,7);/q;;;+2/p-2
InChIKeyWJYIXCBTFLFINZ-UHFFFAOYSA-L
XLogP0.51
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)?
The IUPAC name of 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate) (CID 139150658) is 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Pd+2].c1cnc2c(c1)OCCOc1cccnc1-2.
What is the InChIKey of 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)?
The InChIKey is WJYIXCBTFLFINZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10N2O2.2C2HF3O2.Pd/c1-3-9-11(13-5-1)12-10(4-2-6-14-12)16-8-7-15-9;2*3-2(4,5)1(6)7;/h1-6H,7-8H2;2*(H,6,7);/q;;;+2/p-2.
What are the key properties of 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate)?
8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate) has a molecular weight of 546.67 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene;palladium(2+);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139150658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).