[4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid

C20H14O6P2S5 — CID 59155876

IUPAC[4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid
SMILESO=P(O)(O)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(O)O
InChIInChI=1S/C20H14O6P2S5/c21-27(22,23)17-18(28(24,25)26)20(16-8-6-14(32-16)12-4-2-10-30-12)33-19(17)15-7-5-13(31-15)11-3-1-9-29-11/h1-10H,(H2,21,22,23)(H2,24,25,26)
InChIKeyDFIPKWLDYIDGAE-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.27
Rot. Bonds6

About [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid

[4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid (PubChem CID 59155876) has the molecular formula C20H14O6P2S5 and a molecular weight of 572.61 g/mol. Its IUPAC name is [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid.

Molecular Properties

Compound Name[4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid
PubChem CID59155876
Molecular FormulaC20H14O6P2S5
Molecular Weight572.61 g/mol
Exact Mass571.89
IUPAC Name[4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid
SMILESO=P(O)(O)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(O)O
InChIInChI=1S/C20H14O6P2S5/c21-27(22,23)17-18(28(24,25)26)20(16-8-6-14(32-16)12-4-2-10-30-12)33-19(17)15-7-5-13(31-15)11-3-1-9-29-11/h1-10H,(H2,21,22,23)(H2,24,25,26)
InChIKeyDFIPKWLDYIDGAE-UHFFFAOYSA-N
XLogP6.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2':5',2'',5'',2'''-Quaterthiophene
CID 395493
2,2':5',2'':5'',2''':5''',2''''-Quinquethiophene
CID 395508
Sexithiophene
CID 11340899
2-thiophen-2-yl-5-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]thiophene
CID 11810434
alpha-Septithiophene
CID 13113982
2,5-Bis-(di-(2thienyl)methyliden)-2,5-dihydrothiophene
CID 14983198
Quaterthiophenediphosphonic acid
CID 88462993
2-(4-Methylsulfanyl-2-thienyl)-5-[5-(4-methylsulfanyl-2-thienyl)-2-thienyl]thiophene
CID 393780
3-Methylsulfanyl-2-[4-methylsulfanyl-5-[3-methylsulfanyl-5-(3-methylsulfanyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophene
CID 397606
1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~:7~5~,8~2~-Octithiophene
CID 11388231
2-Methyl-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 54484570
2-(4-Diethoxyphosphorylbutyl)-5-[5-[5-[5-[5-[5-(4-diethoxyphosphorylbutyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 11297488

Frequently Asked Questions

What is the IUPAC name of [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
The IUPAC name of [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid (CID 59155876) is [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid.
What is the SMILES notation for [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
The canonical SMILES for [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid is O=P(O)(O)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(O)O.
What is the InChIKey of [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
The InChIKey is DFIPKWLDYIDGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6P2S5/c21-27(22,23)17-18(28(24,25)26)20(16-8-6-14(32-16)12-4-2-10-30-12)33-19(17)15-7-5-13(31-15)11-3-1-9-29-11/h1-10H,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
[4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid has a molecular weight of 572.61 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phosphono-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid is sourced from PubChem (CID 59155876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).