5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline

C76H112Br2N2O2S2 — CID 102130923

IUPAC5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCCCCCC)c(Br)s3)c3nc(-c4ccc(OCCCCCCCC)cc4)c(-c4ccc(OCCCCCCCC)cc4)nc23)sc1Br
InChIInChI=1S/C76H112Br2N2O2S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-41-45-63-59-69(83-75(63)77)67-55-56-68(70-60-64(76(78)84-70)46-42-38-36-34-32-30-28-26-24-22-18-14-10-6-2)74-73(67)79-71(61-47-51-65(52-48-61)81-57-43-39-19-15-11-7-3)72(80-74)62-49-53-66(54-50-62)82-58-44-40-20-16-12-8-4/h47-56,59-60H,5-46,57-58H2,1-4H3
InChIKeyUZVSKZARHAIUCY-UHFFFAOYSA-N
MW1309.69 g/mol
LogP27.47
Rot. Bonds50

About 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline

5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline (PubChem CID 102130923) has the molecular formula C76H112Br2N2O2S2 and a molecular weight of 1309.69 g/mol. Its IUPAC name is 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
PubChem CID102130923
Molecular FormulaC76H112Br2N2O2S2
Molecular Weight1309.69 g/mol
Exact Mass1306.65
IUPAC Name5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCCCCCC)c(Br)s3)c3nc(-c4ccc(OCCCCCCCC)cc4)c(-c4ccc(OCCCCCCCC)cc4)nc23)sc1Br
InChIInChI=1S/C76H112Br2N2O2S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-41-45-63-59-69(83-75(63)77)67-55-56-68(70-60-64(76(78)84-70)46-42-38-36-34-32-30-28-26-24-22-18-14-10-6-2)74-73(67)79-71(61-47-51-65(52-48-61)81-57-43-39-19-15-11-7-3)72(80-74)62-49-53-66(54-50-62)82-58-44-40-20-16-12-8-4/h47-56,59-60H,5-46,57-58H2,1-4H3
InChIKeyUZVSKZARHAIUCY-UHFFFAOYSA-N
XLogP27.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.69
LogP ≤ 527.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
CID 102485147
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
CID 174756097
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
CID 71294579
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
CID 139802879
bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;5,8-bis(5-bromo-4-dodecylthiophen-2-yl)-2,3-diphenylquinoxaline;(4,5-dioctyl-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane;5-[4-dodecyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)thiophen-2-yl]-8-(4-dodecyl-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 158699208
4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102457718
(E)-3-[5-[7-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]prop-2-enoic acid
CID 132500791
2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
CID 132549369

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The IUPAC name of 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline (CID 102130923) is 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline.
What is the SMILES notation for 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The canonical SMILES for 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline is CCCCCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCCCCCC)c(Br)s3)c3nc(-c4ccc(OCCCCCCCC)cc4)c(-c4ccc(OCCCCCCCC)cc4)nc23)sc1Br.
What is the InChIKey of 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The InChIKey is UZVSKZARHAIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H112Br2N2O2S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-41-45-63-59-69(83-75(63)77)67-55-56-68(70-60-64(76(78)84-70)46-42-38-36-34-32-30-28-26-24-22-18-14-10-6-2)74-73(67)79-71(61-47-51-65(52-48-61)81-57-43-39-19-15-11-7-3)72(80-74)62-49-53-66(54-50-62)82-58-44-40-20-16-12-8-4/h47-56,59-60H,5-46,57-58H2,1-4H3.
What are the key properties of 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline has a molecular weight of 1309.69 g/mol, XLogP of 27.47, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline is sourced from PubChem (CID 102130923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).