4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid

C24H21O3PS5 — CID 58782878

IUPAC4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)s1
InChIInChI=1S/C24H21O3PS5/c25-28(26,27)14-2-1-4-16-6-7-19(30-16)20-10-11-23(32-20)24-13-12-22(33-24)21-9-8-18(31-21)17-5-3-15-29-17/h3,5-13,15H,1-2,4,14H2,(H2,25,26,27)
InChIKeyFTBGMAOYLXOXIJ-UHFFFAOYSA-N
MW548.74 g/mol
LogP9.16
Rot. Bonds9

About 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid

4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid (PubChem CID 58782878) has the molecular formula C24H21O3PS5 and a molecular weight of 548.74 g/mol. Its IUPAC name is 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
PubChem CID58782878
Molecular FormulaC24H21O3PS5
Molecular Weight548.74 g/mol
Exact Mass547.98
IUPAC Name4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)s1
InChIInChI=1S/C24H21O3PS5/c25-28(26,27)14-2-1-4-16-6-7-19(30-16)20-10-11-23(32-20)24-13-12-22(33-24)21-9-8-18(31-21)17-5-3-15-29-17/h3,5-13,15H,1-2,4,14H2,(H2,25,26,27)
InChIKeyFTBGMAOYLXOXIJ-UHFFFAOYSA-N
XLogP9.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-Methylsulfanyl-2-[3-methylsulfanyl-5-[4-methylsulfanyl-5-(3-methylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-[4-methylsulfanyl-5-(3-methylsulfanylthiophen-2-yl)thiophen-2-yl]thiophene
CID 397607
2-(3-Butylsulfanylthiophen-2-yl)-5-[5-[5-[5-(3-butylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 11802602
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
The IUPAC name of 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid (CID 58782878) is 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid.
What is the SMILES notation for 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
The canonical SMILES for 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid is O=P(O)(O)CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)s1.
What is the InChIKey of 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
The InChIKey is FTBGMAOYLXOXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O3PS5/c25-28(26,27)14-2-1-4-16-6-7-19(30-16)20-10-11-23(32-20)24-13-12-22(33-24)21-9-8-18(31-21)17-5-3-15-29-17/h3,5-13,15H,1-2,4,14H2,(H2,25,26,27).
What are the key properties of 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid has a molecular weight of 548.74 g/mol, XLogP of 9.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid is sourced from PubChem (CID 58782878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).