thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C14H13F3N3O4Tl — CID 87083979

IUPACthallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C([O-])C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Tl+]
InChIInChI=1S/C12H13N3O2.C2HF3O2.Tl/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);/q;;+1/p-1
InChIKeyZVFSNZJPARCJHT-UHFFFAOYSA-M
MW548.65 g/mol
LogP-1.90
Rot. Bonds3

About thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87083979) has the molecular formula C14H13F3N3O4Tl and a molecular weight of 548.65 g/mol. Its IUPAC name is thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namethallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87083979
Molecular FormulaC14H13F3N3O4Tl
Molecular Weight548.65 g/mol
Exact Mass549.06
IUPAC Namethallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C([O-])C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Tl+]
InChIInChI=1S/C12H13N3O2.C2HF3O2.Tl/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);/q;;+1/p-1
InChIKeyZVFSNZJPARCJHT-UHFFFAOYSA-M
XLogP-1.90
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87083979) is thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C([O-])C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Tl+].
What is the InChIKey of thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZVFSNZJPARCJHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2.C2HF3O2.Tl/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);/q;;+1/p-1.
What are the key properties of thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 548.65 g/mol, XLogP of -1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thallium(1+);2,2,2-trifluoroacetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87083979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).