5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine

C75H128Br2N2S3 — CID 89349036

IUPAC5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(-c2sc(-c3cc(C)c(Br)s3)c3nc(CCCCCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCCCCCC)nc23)sc1Br
InChIInChI=1S/C75H128Br2N2S3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-65-63-69(81-75(65)77)73-71-70(72(82-73)68-62-64(4)74(76)80-68)78-66(60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)67(79-71)61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h62-63H,5-61H2,1-4H3
InChIKeyCESSEEZVGZSRHA-UHFFFAOYSA-N
MW1313.87 g/mol
LogP29.73
Rot. Bonds59

About 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine

5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine (PubChem CID 89349036) has the molecular formula C75H128Br2N2S3 and a molecular weight of 1313.87 g/mol. Its IUPAC name is 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
PubChem CID89349036
Molecular FormulaC75H128Br2N2S3
Molecular Weight1313.87 g/mol
Exact Mass1310.76
IUPAC Name5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(-c2sc(-c3cc(C)c(Br)s3)c3nc(CCCCCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCCCCCC)nc23)sc1Br
InChIInChI=1S/C75H128Br2N2S3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-65-63-69(81-75(65)77)73-71-70(72(82-73)68-62-64(4)74(76)80-68)78-66(60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)67(79-71)61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h62-63H,5-61H2,1-4H3
InChIKeyCESSEEZVGZSRHA-UHFFFAOYSA-N
XLogP29.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds59
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.87
LogP ≤ 529.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980
2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
CID 123709589
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
CID 132601077
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 90407301
2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
CID 132549369
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine?
The IUPAC name of 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine (CID 89349036) is 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine.
What is the SMILES notation for 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine?
The canonical SMILES for 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine is CCCCCCCCCCCCCCCCCCCCc1cc(-c2sc(-c3cc(C)c(Br)s3)c3nc(CCCCCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCCCCCC)nc23)sc1Br.
What is the InChIKey of 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine?
The InChIKey is CESSEEZVGZSRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H128Br2N2S3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-65-63-69(81-75(65)77)73-71-70(72(82-73)68-62-64(4)74(76)80-68)78-66(60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)67(79-71)61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h62-63H,5-61H2,1-4H3.
What are the key properties of 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine?
5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine has a molecular weight of 1313.87 g/mol, XLogP of 29.73, 59 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine is sourced from PubChem (CID 89349036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).