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

C20H24Br2O6P2S3 — CID 59155946

IUPAC2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C20H24Br2O6P2S3/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
InChIKeyUXWXTPDPZKXPCO-UHFFFAOYSA-N
MW678.36 g/mol
LogP8.51
Rot. Bonds12

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

2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene (PubChem CID 59155946) has the molecular formula C20H24Br2O6P2S3 and a molecular weight of 678.36 g/mol. Its IUPAC name is 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene.

Molecular Properties

Compound Name2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene
PubChem CID59155946
Molecular FormulaC20H24Br2O6P2S3
Molecular Weight678.36 g/mol
Exact Mass675.86
IUPAC Name2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C20H24Br2O6P2S3/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
InChIKeyUXWXTPDPZKXPCO-UHFFFAOYSA-N
XLogP8.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.36
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene?
The IUPAC name of 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene (CID 59155946) is 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene.
What is the SMILES notation for 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene?
The canonical SMILES for 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene is CCOP(=O)(OCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(=O)(OCC)OCC.
What is the InChIKey of 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene?
The InChIKey is UXWXTPDPZKXPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2O6P2S3/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 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene?
2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene has a molecular weight of 678.36 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene is sourced from PubChem (CID 59155946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).