About 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene
3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene (PubChem CID 59155812) has the molecular formula C32H46O12P4S4
and a molecular weight of 874.87 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene.
Molecular Properties
| Compound Name | 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene |
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| PubChem CID | 59155812 |
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| Molecular Formula | C32H46O12P4S4 |
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| Molecular Weight | 874.87 g/mol |
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| Exact Mass | 874.08 |
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| IUPAC Name | 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene |
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| SMILES | CCOP(=O)(OCC)c1ccsc1-c1sc(-c2cc(P(=O)(OCC)OCC)c(-c3sccc3P(=O)(OCC)OCC)s2)cc1P(=O)(OCC)OCC |
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| InChI | InChI=1S/C32H46O12P4S4/c1-9-37-45(33,38-10-2)23-17-19-49-29(23)31-25(47(35,41-13-5)42-14-6)21-27(51-31)28-22-26(48(36,43-15-7)44-16-8)32(52-28)30-24(18-20-50-30)46(34,39-11-3)40-12-4/h17-22H,9-16H2,1-8H3 |
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| InChIKey | YVYSHCHATBLGAQ-UHFFFAOYSA-N |
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| XLogP | 10.50 |
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| TPSA | 142.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 874.87 |
| LogP ≤ 5 | 10.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene?
The IUPAC name of 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene (CID 59155812) is 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene.
What is the SMILES notation for 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene?
The canonical SMILES for 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene is CCOP(=O)(OCC)c1ccsc1-c1sc(-c2cc(P(=O)(OCC)OCC)c(-c3sccc3P(=O)(OCC)OCC)s2)cc1P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene?
The InChIKey is YVYSHCHATBLGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O12P4S4/c1-9-37-45(33,38-10-2)23-17-19-49-29(23)31-25(47(35,41-13-5)42-14-6)21-27(51-31)28-22-26(48(36,43-15-7)44-16-8)32(52-28)30-24(18-20-50-30)46(34,39-11-3)40-12-4/h17-22H,9-16H2,1-8H3.
What are the key properties of 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene?
3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene has a molecular weight of 874.87 g/mol, XLogP of 10.50, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene is sourced from PubChem (CID 59155812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).