[1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium

C15H15O10Tl — CID 15651896

IUPAC[1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium
SMILESCOC(=O)C1=C(C(=O)OC)C([Tl])(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C15H15O10.Tl/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;/h1-5H3;
InChIKeyXBBIXEHWMYITDK-UHFFFAOYSA-N
MW559.66 g/mol
LogP-1.21
Rot. Bonds5

About [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium

[1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium (PubChem CID 15651896) has the molecular formula C15H15O10Tl and a molecular weight of 559.66 g/mol. Its IUPAC name is [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium.

Molecular Properties

Compound Name[1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium
PubChem CID15651896
Molecular FormulaC15H15O10Tl
Molecular Weight559.66 g/mol
Exact Mass560.04
IUPAC Name[1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium
SMILESCOC(=O)C1=C(C(=O)OC)C([Tl])(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C15H15O10.Tl/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;/h1-5H3;
InChIKeyXBBIXEHWMYITDK-UHFFFAOYSA-N
XLogP-1.21
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium?
The IUPAC name of [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium (CID 15651896) is [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium.
What is the SMILES notation for [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium?
The canonical SMILES for [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium is COC(=O)C1=C(C(=O)OC)C([Tl])(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium?
The InChIKey is XBBIXEHWMYITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15O10.Tl/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;/h1-5H3;.
What are the key properties of [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium?
[1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium has a molecular weight of 559.66 g/mol, XLogP of -1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,3,4,5-pentakis(methoxycarbonyl)cyclopenta-2,4-dien-1-yl]thallium is sourced from PubChem (CID 15651896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).