7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate

C34H46BF3N4O12Pd — CID 175908881

IUPAC7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC1(C)OB(c2ccc(OCCOCCOCCOCCN)c(-c3ccc4c(N)cnnc4c3)c2)OC1(C)C.O=C(O)C(F)(F)F.[Pd+2]
InChIInChI=1S/C28H39BN4O6.C2HF3O2.2C2H4O2.Pd/c1-27(2)28(3,4)39-29(38-27)21-6-8-26(37-16-15-36-14-13-35-12-11-34-10-9-30)23(18-21)20-5-7-22-24(31)19-32-33-25(22)17-20;3-2(4,5)1(6)7;2*1-2(3)4;/h5-8,17-19H,9-16,30H2,1-4H3,(H2,31,33);(H,6,7);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyDKIFPUNMGVSAEP-UHFFFAOYSA-L
MW876.98 g/mol
LogP0.71
Rot. Bonds14

About 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate

7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate (PubChem CID 175908881) has the molecular formula C34H46BF3N4O12Pd and a molecular weight of 876.98 g/mol. Its IUPAC name is 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate.

Molecular Properties

Compound Name7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate
PubChem CID175908881
Molecular FormulaC34H46BF3N4O12Pd
Molecular Weight876.98 g/mol
Exact Mass876.22
IUPAC Name7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC1(C)OB(c2ccc(OCCOCCOCCOCCN)c(-c3ccc4c(N)cnnc4c3)c2)OC1(C)C.O=C(O)C(F)(F)F.[Pd+2]
InChIInChI=1S/C28H39BN4O6.C2HF3O2.2C2H4O2.Pd/c1-27(2)28(3,4)39-29(38-27)21-6-8-26(37-16-15-36-14-13-35-12-11-34-10-9-30)23(18-21)20-5-7-22-24(31)19-32-33-25(22)17-20;3-2(4,5)1(6)7;2*1-2(3)4;/h5-8,17-19H,9-16,30H2,1-4H3,(H2,31,33);(H,6,7);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyDKIFPUNMGVSAEP-UHFFFAOYSA-L
XLogP0.71
TPSA250.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate?
The IUPAC name of 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate (CID 175908881) is 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate.
What is the SMILES notation for 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate?
The canonical SMILES for 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate is CC(=O)[O-].CC(=O)[O-].CC1(C)OB(c2ccc(OCCOCCOCCOCCN)c(-c3ccc4c(N)cnnc4c3)c2)OC1(C)C.O=C(O)C(F)(F)F.[Pd+2].
What is the InChIKey of 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate?
The InChIKey is DKIFPUNMGVSAEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H39BN4O6.C2HF3O2.2C2H4O2.Pd/c1-27(2)28(3,4)39-29(38-27)21-6-8-26(37-16-15-36-14-13-35-12-11-34-10-9-30)23(18-21)20-5-7-22-24(31)19-32-33-25(22)17-20;3-2(4,5)1(6)7;2*1-2(3)4;/h5-8,17-19H,9-16,30H2,1-4H3,(H2,31,33);(H,6,7);2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate?
7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate has a molecular weight of 876.98 g/mol, XLogP of 0.71, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate is sourced from PubChem (CID 175908881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).