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

C48H52O6P2S8 — CID 59155820

IUPAC3-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
SMILESCCCCOP(=O)(OCCCC)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)sc1-c1cc(P(=O)(OCCCC)OCCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1
InChIInChI=1S/C48H52O6P2S8/c1-5-9-25-51-55(49,52-26-10-6-2)33-31-45(43-22-21-40(61-43)39-19-17-37(59-39)35-15-13-29-57-35)63-48(33)46-32-34(56(50,53-27-11-7-3)54-28-12-8-4)47(64-46)44-24-23-42(62-44)41-20-18-38(60-41)36-16-14-30-58-36/h13-24,29-32H,5-12,25-28H2,1-4H3
InChIKeyFHPRSGUQYPMMNP-UHFFFAOYSA-N
MW1043.42 g/mol
LogP18.75
Rot. Bonds25

About 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

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 (PubChem CID 59155820) has the molecular formula C48H52O6P2S8 and a molecular weight of 1043.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59155820
Molecular FormulaC48H52O6P2S8
Molecular Weight1043.42 g/mol
Exact Mass1042.10
IUPAC Name3-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
SMILESCCCCOP(=O)(OCCCC)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)sc1-c1cc(P(=O)(OCCCC)OCCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1
InChIInChI=1S/C48H52O6P2S8/c1-5-9-25-51-55(49,52-26-10-6-2)33-31-45(43-22-21-40(61-43)39-19-17-37(59-39)35-15-13-29-57-35)63-48(33)46-32-34(56(50,53-27-11-7-3)54-28-12-8-4)47(64-46)44-24-23-42(62-44)41-20-18-38(60-41)36-16-14-30-58-36/h13-24,29-32H,5-12,25-28H2,1-4H3
InChIKeyFHPRSGUQYPMMNP-UHFFFAOYSA-N
XLogP18.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.42
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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
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-4-dimethylphosphoryl-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155808
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
3,4-Bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
CID 59155827
[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
4,3'-Bis(diethoxyphosphoryl)-[2,2']-bithiophene
CID 59155848
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOP(=O)(OCCCC)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)sc1-c1cc(P(=O)(OCCCC)OCCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1.
What is the InChIKey of 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?
The InChIKey is FHPRSGUQYPMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52O6P2S8/c1-5-9-25-51-55(49,52-26-10-6-2)33-31-45(43-22-21-40(61-43)39-19-17-37(59-39)35-15-13-29-57-35)63-48(33)46-32-34(56(50,53-27-11-7-3)54-28-12-8-4)47(64-46)44-24-23-42(62-44)41-20-18-38(60-41)36-16-14-30-58-36/h13-24,29-32H,5-12,25-28H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1043.42 g/mol, XLogP of 18.75, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59155820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).