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

C52H88Br2O6P2S3 — CID 59155905

IUPAC2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(=O)(OCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C52H88Br2O6P2S3/c1-5-9-13-17-21-25-29-33-41-57-61(55,58-42-34-30-26-22-18-14-10-6-2)49-50(52(46-38-40-48(54)64-46)65-51(49)45-37-39-47(53)63-45)62(56,59-43-35-31-27-23-19-15-11-7-3)60-44-36-32-28-24-20-16-12-8-4/h37-40H,5-36,41-44H2,1-4H3
InChIKeyGOYGXFPLXUBMAX-UHFFFAOYSA-N
MW1127.23 g/mol
LogP21.00
Rot. Bonds44

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

2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene (PubChem CID 59155905) has the molecular formula C52H88Br2O6P2S3 and a molecular weight of 1127.23 g/mol. Its IUPAC name is 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene.

Molecular Properties

Compound Name2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene
PubChem CID59155905
Molecular FormulaC52H88Br2O6P2S3
Molecular Weight1127.23 g/mol
Exact Mass1124.36
IUPAC Name2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(=O)(OCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C52H88Br2O6P2S3/c1-5-9-13-17-21-25-29-33-41-57-61(55,58-42-34-30-26-22-18-14-10-6-2)49-50(52(46-38-40-48(54)64-46)65-51(49)45-37-39-47(53)63-45)62(56,59-43-35-31-27-23-19-15-11-7-3)60-44-36-32-28-24-20-16-12-8-4/h37-40H,5-36,41-44H2,1-4H3
InChIKeyGOYGXFPLXUBMAX-UHFFFAOYSA-N
XLogP21.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.23
LogP ≤ 521.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(didecoxyphosphoryl)thiophene?
The IUPAC name of 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene (CID 59155905) is 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene.
What is the SMILES notation for 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene?
The canonical SMILES for 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene is CCCCCCCCCCOP(=O)(OCCCCCCCCCC)c1c(-c2ccc(Br)s2)sc(-c2ccc(Br)s2)c1P(=O)(OCCCCCCCCCC)OCCCCCCCCCC.
What is the InChIKey of 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene?
The InChIKey is GOYGXFPLXUBMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88Br2O6P2S3/c1-5-9-13-17-21-25-29-33-41-57-61(55,58-42-34-30-26-22-18-14-10-6-2)49-50(52(46-38-40-48(54)64-46)65-51(49)45-37-39-47(53)63-45)62(56,59-43-35-31-27-23-19-15-11-7-3)60-44-36-32-28-24-20-16-12-8-4/h37-40H,5-36,41-44H2,1-4H3.
What are the key properties of 2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene?
2,5-bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene has a molecular weight of 1127.23 g/mol, XLogP of 21.00, 44 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(didecoxyphosphoryl)thiophene is sourced from PubChem (CID 59155905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).