8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline

C66H94N2O2S2 — CID 134158869

IUPAC8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline
SMILESCCCCCCCCCCCCc1csc(-c2c(OCCCCCCCC)c(OCCCCCCCC)c(-c3cc(CCCCCCCCCCCC)cs3)c3nc4c(nc23)-c2cccc3cccc-4c23)c1
InChIInChI=1S/C66H94N2O2S2/c1-5-9-13-17-21-23-25-27-29-33-39-51-47-56(71-49-51)59-63-64(68-62-55-44-38-42-53-41-37-43-54(58(53)55)61(62)67-63)60(57-48-52(50-72-57)40-34-30-28-26-24-22-18-14-10-6-2)66(70-46-36-32-20-16-12-8-4)65(59)69-45-35-31-19-15-11-7-3/h37-38,41-44,47-50H,5-36,39-40,45-46H2,1-4H3
InChIKeyIYSSQPCBQZKLFI-UHFFFAOYSA-N
MW1011.62 g/mol
LogP22.29
Rot. Bonds40

About 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline

8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline (PubChem CID 134158869) has the molecular formula C66H94N2O2S2 and a molecular weight of 1011.62 g/mol. Its IUPAC name is 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline.

Molecular Properties

Compound Name8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline
PubChem CID134158869
Molecular FormulaC66H94N2O2S2
Molecular Weight1011.62 g/mol
Exact Mass1010.68
IUPAC Name8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline
SMILESCCCCCCCCCCCCc1csc(-c2c(OCCCCCCCC)c(OCCCCCCCC)c(-c3cc(CCCCCCCCCCCC)cs3)c3nc4c(nc23)-c2cccc3cccc-4c23)c1
InChIInChI=1S/C66H94N2O2S2/c1-5-9-13-17-21-23-25-27-29-33-39-51-47-56(71-49-51)59-63-64(68-62-55-44-38-42-53-41-37-43-54(58(53)55)61(62)67-63)60(57-48-52(50-72-57)40-34-30-28-26-24-22-18-14-10-6-2)66(70-46-36-32-20-16-12-8-4)65(59)69-45-35-31-19-15-11-7-3/h37-38,41-44,47-50H,5-36,39-40,45-46H2,1-4H3
InChIKeyIYSSQPCBQZKLFI-UHFFFAOYSA-N
XLogP22.29
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.62
LogP ≤ 522.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline?
The IUPAC name of 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline (CID 134158869) is 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline.
What is the SMILES notation for 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline?
The canonical SMILES for 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline is CCCCCCCCCCCCc1csc(-c2c(OCCCCCCCC)c(OCCCCCCCC)c(-c3cc(CCCCCCCCCCCC)cs3)c3nc4c(nc23)-c2cccc3cccc-4c23)c1.
What is the InChIKey of 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline?
The InChIKey is IYSSQPCBQZKLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N2O2S2/c1-5-9-13-17-21-23-25-27-29-33-39-51-47-56(71-49-51)59-63-64(68-62-55-44-38-42-53-41-37-43-54(58(53)55)61(62)67-63)60(57-48-52(50-72-57)40-34-30-28-26-24-22-18-14-10-6-2)66(70-46-36-32-20-16-12-8-4)65(59)69-45-35-31-19-15-11-7-3/h37-38,41-44,47-50H,5-36,39-40,45-46H2,1-4H3.
What are the key properties of 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline?
8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline has a molecular weight of 1011.62 g/mol, XLogP of 22.29, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-bis(4-dodecylthiophen-2-yl)-9,10-dioctoxyacenaphthyleno[1,2-b]quinoxaline is sourced from PubChem (CID 134158869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).