3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene

C36H34O6P2S7 — CID 59155819

IUPAC3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)sc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C36H34O6P2S7/c1-5-39-43(37,40-6-2)33-34(44(38,41-7-3)42-8-4)36(32-20-18-30(50-32)28-16-14-26(48-28)24-12-10-22-46-24)51-35(33)31-19-17-29(49-31)27-15-13-25(47-27)23-11-9-21-45-23/h9-22H,5-8H2,1-4H3
InChIKeyLRWDPDVLRGFESR-UHFFFAOYSA-N
MW849.08 g/mol
LogP13.90
Rot. Bonds16

About 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene

3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene (PubChem CID 59155819) has the molecular formula C36H34O6P2S7 and a molecular weight of 849.08 g/mol. Its IUPAC name is 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
PubChem CID59155819
Molecular FormulaC36H34O6P2S7
Molecular Weight849.08 g/mol
Exact Mass847.99
IUPAC Name3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)sc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C36H34O6P2S7/c1-5-39-43(37,40-6-2)33-34(44(38,41-7-3)42-8-4)36(32-20-18-30(50-32)28-16-14-26(48-28)24-12-10-22-46-24)51-35(33)31-19-17-29(49-31)27-15-13-25(47-27)23-11-9-21-45-23/h9-22H,5-8H2,1-4H3
InChIKeyLRWDPDVLRGFESR-UHFFFAOYSA-N
XLogP13.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-Phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid
CID 22634626
[5-[5-[5-(5-Phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 23531410
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-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
3,4-Bis(dioctoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
CID 59155827
5-(Tributylstannyl)-4,3'-bis(diethoxyphosphoryl)-[2,2']-bithiophene
CID 59155830
[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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene (CID 59155819) is 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene is CCOP(=O)(OCC)c1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)sc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1P(=O)(OCC)OCC.
What is the InChIKey of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
The InChIKey is LRWDPDVLRGFESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6P2S7/c1-5-39-43(37,40-6-2)33-34(44(38,41-7-3)42-8-4)36(32-20-18-30(50-32)28-16-14-26(48-28)24-12-10-22-46-24)51-35(33)31-19-17-29(49-31)27-15-13-25(47-27)23-11-9-21-45-23/h9-22H,5-8H2,1-4H3.
What are the key properties of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?
3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene has a molecular weight of 849.08 g/mol, XLogP of 13.90, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 59155819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).