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

C36H46O6P2S5 — CID 59155893

IUPAC3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCOP(=O)(OCCCC)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(OCCCC)OCCCC
InChIInChI=1S/C36H46O6P2S5/c1-5-9-21-39-43(37,40-22-10-6-2)33-34(44(38,41-23-11-7-3)42-24-12-8-4)36(32-20-18-30(48-32)28-16-14-26-46-28)49-35(33)31-19-17-29(47-31)27-15-13-25-45-27/h13-20,25-26H,5-12,21-24H2,1-4H3
InChIKeyVZLDQCPMVREUCH-UHFFFAOYSA-N
MW797.04 g/mol
LogP13.57
Rot. Bonds22

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

3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 59155893) has the molecular formula C36H46O6P2S5 and a molecular weight of 797.04 g/mol. Its IUPAC name is 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
PubChem CID59155893
Molecular FormulaC36H46O6P2S5
Molecular Weight797.04 g/mol
Exact Mass796.14
IUPAC Name3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCOP(=O)(OCCCC)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(OCCCC)OCCCC
InChIInChI=1S/C36H46O6P2S5/c1-5-9-21-39-43(37,40-22-10-6-2)33-34(44(38,41-23-11-7-3)42-24-12-8-4)36(32-20-18-30(48-32)28-16-14-26-46-28)49-35(33)31-19-17-29(47-31)27-15-13-25-45-27/h13-20,25-26H,5-12,21-24H2,1-4H3
InChIKeyVZLDQCPMVREUCH-UHFFFAOYSA-N
XLogP13.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 513.57
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
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-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
Tributyl-[3-dibutoxyphosphoryl-5-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane
CID 59155831
[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(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene (CID 59155893) is 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene is CCCCOP(=O)(OCCCC)c1c(-c2ccc(-c3cccs3)s2)sc(-c2ccc(-c3cccs3)s2)c1P(=O)(OCCCC)OCCCC.
What is the InChIKey of 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is VZLDQCPMVREUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O6P2S5/c1-5-9-21-39-43(37,40-22-10-6-2)33-34(44(38,41-23-11-7-3)42-24-12-8-4)36(32-20-18-30(48-32)28-16-14-26-46-28)49-35(33)31-19-17-29(47-31)27-15-13-25-45-27/h13-20,25-26H,5-12,21-24H2,1-4H3.
What are the key properties of 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene?
3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 797.04 g/mol, XLogP of 13.57, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(dibutoxyphosphoryl)-2,5-bis(5-thiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 59155893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).