3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene

C20H24I2O6P2S3 — CID 59155829

IUPAC3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(I)s2)sc(-c2ccc(I)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C20H24I2O6P2S3/c1-5-25-29(23,26-6-2)17-18(30(24,27-7-3)28-8-4)20(14-10-12-16(22)32-14)33-19(17)13-9-11-15(21)31-13/h9-12H,5-8H2,1-4H3
InChIKeyHYUAUQCTEFPZAZ-UHFFFAOYSA-N
MW772.36 g/mol
LogP8.20
Rot. Bonds12

About 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene

3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene (PubChem CID 59155829) has the molecular formula C20H24I2O6P2S3 and a molecular weight of 772.36 g/mol. Its IUPAC name is 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene.

Molecular Properties

Compound Name3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene
PubChem CID59155829
Molecular FormulaC20H24I2O6P2S3
Molecular Weight772.36 g/mol
Exact Mass771.83
IUPAC Name3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(I)s2)sc(-c2ccc(I)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C20H24I2O6P2S3/c1-5-25-29(23,26-6-2)17-18(30(24,27-7-3)28-8-4)20(14-10-12-16(22)32-14)33-19(17)13-9-11-15(21)31-13/h9-12H,5-8H2,1-4H3
InChIKeyHYUAUQCTEFPZAZ-UHFFFAOYSA-N
XLogP8.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.36
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
2-[5-[5-(5-Hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
CID 101466632
[5-(5-Diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 177384544
3-Diethoxyphosphoryl-4-dimethylphosphoryl-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155808
3-Diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155810
3-Diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene
CID 59155812
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
3-Diethoxyphosphoryl-5-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-2-methylthiophene
CID 59155838
3-Diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155843
4,3'-Bis(diethoxyphosphoryl)-[2,2']-bithiophene
CID 59155848
Tributyl-[3-diethoxyphosphoryl-5-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)thiophen-2-yl]stannane
CID 59155850

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene?
The IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene (CID 59155829) is 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene.
What is the SMILES notation for 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene?
The canonical SMILES for 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene is CCOP(=O)(OCC)c1c(-c2ccc(I)s2)sc(-c2ccc(I)s2)c1P(=O)(OCC)OCC.
What is the InChIKey of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene?
The InChIKey is HYUAUQCTEFPZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24I2O6P2S3/c1-5-25-29(23,26-6-2)17-18(30(24,27-7-3)28-8-4)20(14-10-12-16(22)32-14)33-19(17)13-9-11-15(21)31-13/h9-12H,5-8H2,1-4H3.
What are the key properties of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene?
3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene has a molecular weight of 772.36 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-iodothiophen-2-yl)thiophene is sourced from PubChem (CID 59155829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).