3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene

C24H35O9P3S3 — CID 59155898

IUPAC3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1csc(-c2sc(-c3sccc3P(=O)(OCC)OCC)cc2P(=O)(OCC)OCC)c1
InChIInChI=1S/C24H35O9P3S3/c1-7-28-34(25,29-8-2)18-15-21(38-17-18)24-20(36(27,32-11-5)33-12-6)16-22(39-24)23-19(13-14-37-23)35(26,30-9-3)31-10-4/h13-17H,7-12H2,1-6H3
InChIKeyRFTKUARWECOBBU-UHFFFAOYSA-N
MW656.66 g/mol
LogP7.88
Rot. Bonds17

About 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene

3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene (PubChem CID 59155898) has the molecular formula C24H35O9P3S3 and a molecular weight of 656.66 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene
PubChem CID59155898
Molecular FormulaC24H35O9P3S3
Molecular Weight656.66 g/mol
Exact Mass656.07
IUPAC Name3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1csc(-c2sc(-c3sccc3P(=O)(OCC)OCC)cc2P(=O)(OCC)OCC)c1
InChIInChI=1S/C24H35O9P3S3/c1-7-28-34(25,29-8-2)18-15-21(38-17-18)24-20(36(27,32-11-5)33-12-6)16-22(39-24)23-19(13-14-37-23)35(26,30-9-3)31-10-4/h13-17H,7-12H2,1-6H3
InChIKeyRFTKUARWECOBBU-UHFFFAOYSA-N
XLogP7.88
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene?
The IUPAC name of 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene (CID 59155898) is 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene.
What is the SMILES notation for 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene?
The canonical SMILES for 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene is CCOP(=O)(OCC)c1csc(-c2sc(-c3sccc3P(=O)(OCC)OCC)cc2P(=O)(OCC)OCC)c1.
What is the InChIKey of 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene?
The InChIKey is RFTKUARWECOBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O9P3S3/c1-7-28-34(25,29-8-2)18-15-21(38-17-18)24-20(36(27,32-11-5)33-12-6)16-22(39-24)23-19(13-14-37-23)35(26,30-9-3)31-10-4/h13-17H,7-12H2,1-6H3.
What are the key properties of 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene?
3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene has a molecular weight of 656.66 g/mol, XLogP of 7.88, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)-2-(4-diethoxyphosphorylthiophen-2-yl)thiophene is sourced from PubChem (CID 59155898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).