2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene

C57H82Br2O6S — CID 102230432

IUPAC2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCCCCCc4cc(Br)sc4Br)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C57H82Br2O6S/c1-6-11-23-30-60-50-37-44-45-38-51(61-31-24-12-7-2)53(63-33-26-14-9-4)40-47(45)49-42-55(65-35-28-21-19-17-16-18-20-22-29-43-36-56(58)66-57(43)59)54(64-34-27-15-10-5)41-48(49)46(44)39-52(50)62-32-25-13-8-3/h36-42H,6-35H2,1-5H3
InChIKeyDHTFJSNNHVOAED-UHFFFAOYSA-N
MW1055.15 g/mol
LogP19.32
Rot. Bonds37

About 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene

2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene (PubChem CID 102230432) has the molecular formula C57H82Br2O6S and a molecular weight of 1055.15 g/mol. Its IUPAC name is 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
PubChem CID102230432
Molecular FormulaC57H82Br2O6S
Molecular Weight1055.15 g/mol
Exact Mass1052.42
IUPAC Name2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCCCCCc4cc(Br)sc4Br)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C57H82Br2O6S/c1-6-11-23-30-60-50-37-44-45-38-51(61-31-24-12-7-2)53(63-33-26-14-9-4)40-47(45)49-42-55(65-35-28-21-19-17-16-18-20-22-29-43-36-56(58)66-57(43)59)54(64-34-27-15-10-5)41-48(49)46(44)39-52(50)62-32-25-13-8-3/h36-42H,6-35H2,1-5H3
InChIKeyDHTFJSNNHVOAED-UHFFFAOYSA-N
XLogP19.32
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.15
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
CID 102485147
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene (CID 102230432) is 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCCCCCc4cc(Br)sc4Br)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene?
The InChIKey is DHTFJSNNHVOAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H82Br2O6S/c1-6-11-23-30-60-50-37-44-45-38-51(61-31-24-12-7-2)53(63-33-26-14-9-4)40-47(45)49-42-55(65-35-28-21-19-17-16-18-20-22-29-43-36-56(58)66-57(43)59)54(64-34-27-15-10-5)41-48(49)46(44)39-52(50)62-32-25-13-8-3/h36-42H,6-35H2,1-5H3.
What are the key properties of 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene?
2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene has a molecular weight of 1055.15 g/mol, XLogP of 19.32, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene is sourced from PubChem (CID 102230432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).