bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate

C28H28F12N4O4P2Pd — CID 139150660

IUPACbis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pd+2].c1cnc2c(c1)OCCCCOc1cccnc1-2.c1cnc2c(c1)OCCCCOc1cccnc1-2
InChIInChI=1S/2C14H14N2O2.2F6P.Pd/c2*1-2-10-18-12-6-4-8-16-14(12)13-11(17-9-1)5-3-7-15-13;2*1-7(2,3,4,5)6;/h2*3-8H,1-2,9-10H2;;;/q;;2*-1;+2
InChIKeySXYDPKPANIHISR-UHFFFAOYSA-N
MW880.90 g/mol
LogP12.15
Rot. Bonds

About bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate

bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate (PubChem CID 139150660) has the molecular formula C28H28F12N4O4P2Pd and a molecular weight of 880.90 g/mol. Its IUPAC name is bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate.

Molecular Properties

Compound Namebis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate
PubChem CID139150660
Molecular FormulaC28H28F12N4O4P2Pd
Molecular Weight880.90 g/mol
Exact Mass880.04
IUPAC Namebis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pd+2].c1cnc2c(c1)OCCCCOc1cccnc1-2.c1cnc2c(c1)OCCCCOc1cccnc1-2
InChIInChI=1S/2C14H14N2O2.2F6P.Pd/c2*1-2-10-18-12-6-4-8-16-14(12)13-11(17-9-1)5-3-7-15-13;2*1-7(2,3,4,5)6;/h2*3-8H,1-2,9-10H2;;;/q;;2*-1;+2
InChIKeySXYDPKPANIHISR-UHFFFAOYSA-N
XLogP12.15
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.90
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate?
The IUPAC name of bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate (CID 139150660) is bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate.
What is the SMILES notation for bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate?
The canonical SMILES for bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pd+2].c1cnc2c(c1)OCCCCOc1cccnc1-2.c1cnc2c(c1)OCCCCOc1cccnc1-2.
What is the InChIKey of bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate?
The InChIKey is SXYDPKPANIHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N2O2.2F6P.Pd/c2*1-2-10-18-12-6-4-8-16-14(12)13-11(17-9-1)5-3-7-15-13;2*1-7(2,3,4,5)6;/h2*3-8H,1-2,9-10H2;;;/q;;2*-1;+2.
What are the key properties of bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate?
bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate has a molecular weight of 880.90 g/mol, XLogP of 12.15, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8,13-dioxa-3,18-diazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene);palladium(2+);dihexafluorophosphate is sourced from PubChem (CID 139150660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).