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

C18H20Br2O4P2S3 — CID 59155867

IUPAC2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(C)(C)=O
InChIInChI=1S/C18H20Br2O4P2S3/c1-5-23-26(22,24-6-2)16-15(25(3,4)21)17(11-7-9-13(19)27-11)29-18(16)12-8-10-14(20)28-12/h7-10H,5-6H2,1-4H3
InChIKeyNQHRAHOUTLUMFN-UHFFFAOYSA-N
MW618.31 g/mol
LogP7.87
Rot. Bonds8

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

2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene (PubChem CID 59155867) has the molecular formula C18H20Br2O4P2S3 and a molecular weight of 618.31 g/mol. Its IUPAC name is 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene.

Molecular Properties

Compound Name2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene
PubChem CID59155867
Molecular FormulaC18H20Br2O4P2S3
Molecular Weight618.31 g/mol
Exact Mass615.84
IUPAC Name2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(C)(C)=O
InChIInChI=1S/C18H20Br2O4P2S3/c1-5-23-26(22,24-6-2)16-15(25(3,4)21)17(11-7-9-13(19)27-11)29-18(16)12-8-10-14(20)28-12/h7-10H,5-6H2,1-4H3
InChIKeyNQHRAHOUTLUMFN-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.31
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-diethoxyphosphoryl-4-dimethylphosphorylthiophene?
The IUPAC name of 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene (CID 59155867) is 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene.
What is the SMILES notation for 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene?
The canonical SMILES for 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene is CCOP(=O)(OCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(C)(C)=O.
What is the InChIKey of 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene?
The InChIKey is NQHRAHOUTLUMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O4P2S3/c1-5-23-26(22,24-6-2)16-15(25(3,4)21)17(11-7-9-13(19)27-11)29-18(16)12-8-10-14(20)28-12/h7-10H,5-6H2,1-4H3.
What are the key properties of 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene?
2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene has a molecular weight of 618.31 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene is sourced from PubChem (CID 59155867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).