2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)

C22H22F8N8O8 — CID 139144451

IUPAC2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/2C8H10N4O2.C6H2F8O4/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h2*4H,1-3H3;(H,15,16)(H,17,18)
InChIKeyHSXLVUYDBYHERV-UHFFFAOYSA-N
MW678.45 g/mol
LogP-0.36
Rot. Bonds5

About 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)

2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione) (PubChem CID 139144451) has the molecular formula C22H22F8N8O8 and a molecular weight of 678.45 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione).

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
PubChem CID139144451
Molecular FormulaC22H22F8N8O8
Molecular Weight678.45 g/mol
Exact Mass678.14
IUPAC Name2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/2C8H10N4O2.C6H2F8O4/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h2*4H,1-3H3;(H,15,16)(H,17,18)
InChIKeyHSXLVUYDBYHERV-UHFFFAOYSA-N
XLogP-0.36
TPSA198.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione) with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
1,3,7-trimethylpurine-2,6-dione
CID 131953138
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione) (CID 139144451) is 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione).
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione) is Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)?
The InChIKey is HSXLVUYDBYHERV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10N4O2.C6H2F8O4/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h2*4H,1-3H3;(H,15,16)(H,17,18).
What are the key properties of 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)?
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione) has a molecular weight of 678.45 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione) is sourced from PubChem (CID 139144451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).