3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene

C52H78O6P2S5 — CID 59155827

IUPAC3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C52H78O6P2S5/c1-5-9-13-17-21-25-37-55-59(53,56-38-26-22-18-14-10-6-2)49-50(60(54,57-39-27-23-19-15-11-7-3)58-40-28-24-20-16-12-8-4)52(48-36-34-46(64-48)44-32-30-42-62-44)65-51(49)47-35-33-45(63-47)43-31-29-41-61-43/h29-36,41-42H,5-28,37-40H2,1-4H3
InChIKeyPKHMHEOYRIZMMB-UHFFFAOYSA-N
MW1021.47 g/mol
LogP19.81
Rot. Bonds38

About 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene

3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 59155827) has the molecular formula C52H78O6P2S5 and a molecular weight of 1021.47 g/mol. Its IUPAC name is 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
PubChem CID59155827
Molecular FormulaC52H78O6P2S5
Molecular Weight1021.47 g/mol
Exact Mass1020.39
IUPAC Name3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C52H78O6P2S5/c1-5-9-13-17-21-25-37-55-59(53,56-38-26-22-18-14-10-6-2)49-50(60(54,57-39-27-23-19-15-11-7-3)58-40-28-24-20-16-12-8-4)52(48-36-34-46(64-48)44-32-30-42-62-44)65-51(49)47-35-33-45(63-47)43-31-29-41-61-43/h29-36,41-42H,5-28,37-40H2,1-4H3
InChIKeyPKHMHEOYRIZMMB-UHFFFAOYSA-N
XLogP19.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.47
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(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
Methyl 2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl hydrogen phosphate
CID 57710054
4-[5-[5-[5-(5-Thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
CID 58782878
3-Diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene
CID 59155812
3,4-Bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
CID 59155819
3-Dibutoxyphosphoryl-2-[4-dibutoxyphosphoryl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
CID 59155820
[2-[3-Diethoxyphosphoryl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]-ethoxy-ethylphosphane
CID 59155842
3''',4''-Bis(diethoxyphosphoryl)-[2,2';5',2'';5'',2''';5''',2'''';5'''',2''''']-sexithiophene
CID 59155858
3'',4''-Diphosphono-[2,2';5',2'';5'',2''';5''',2'''']-quinquethiophene
CID 59155876
3,4-Bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59155879
3,4-Bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155882
3,4-Bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
CID 59155893

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene (CID 59155827) is 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene is CCCCCCCCOP(=O)(OCCCCCCCC)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is PKHMHEOYRIZMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78O6P2S5/c1-5-9-13-17-21-25-37-55-59(53,56-38-26-22-18-14-10-6-2)49-50(60(54,57-39-27-23-19-15-11-7-3)58-40-28-24-20-16-12-8-4)52(48-36-34-46(64-48)44-32-30-42-62-44)65-51(49)47-35-33-45(63-47)43-31-29-41-61-43/h29-36,41-42H,5-28,37-40H2,1-4H3.
What are the key properties of 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 1021.47 g/mol, XLogP of 19.81, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 59155827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).