2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline

C54H67N3O2S2 — CID 141400918

IUPAC2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3cc4cn(CCCCCCCC)c(-c5cccs5)c4c(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H67N3O2S2/c1-4-7-10-13-16-19-34-57-40-43-39-46-53(50(47-24-22-37-60-47)49(43)54(57)48-25-23-38-61-48)56-52(42-28-32-45(33-29-42)59-36-21-18-15-12-9-6-3)51(55-46)41-26-30-44(31-27-41)58-35-20-17-14-11-8-5-2/h22-33,37-40H,4-21,34-36H2,1-3H3
InChIKeyBARIVTYHLVYTHK-UHFFFAOYSA-N
MW854.28 g/mol
LogP17.21
Rot. Bonds27

About 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline

2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline (PubChem CID 141400918) has the molecular formula C54H67N3O2S2 and a molecular weight of 854.28 g/mol. Its IUPAC name is 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline
PubChem CID141400918
Molecular FormulaC54H67N3O2S2
Molecular Weight854.28 g/mol
Exact Mass853.47
IUPAC Name2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3cc4cn(CCCCCCCC)c(-c5cccs5)c4c(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H67N3O2S2/c1-4-7-10-13-16-19-34-57-40-43-39-46-53(50(47-24-22-37-60-47)49(43)54(57)48-25-23-38-61-48)56-52(42-28-32-45(33-29-42)59-36-21-18-15-12-9-6-3)51(55-46)41-26-30-44(31-27-41)58-35-20-17-14-11-8-5-2/h22-33,37-40H,4-21,34-36H2,1-3H3
InChIKeyBARIVTYHLVYTHK-UHFFFAOYSA-N
XLogP17.21
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.28
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline with MolForge

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Launch Full Analysis

Related Compounds

Isupsl-YC-5-16
CID 44142427
5-(1H-indol-4-yl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142426
1-Methyl-9-(3-phenylpropyl)-7-[4-(1-thiophen-2-ylpyrido[3,4-b]indol-9-yl)butoxy]pyrido[3,4-b]indole;hydrochloride
CID 145954227
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2,3-Bis(4-octyloxyphenyl)-5,8-dithiophen-2-yl-quinoxaline
CID 129851596
5,6-Bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole
CID 139262067
1-Methyl-9-(3-phenylpropyl)-7-[4-(1-thiophen-2-ylpyrido[3,4-b]indol-9-yl)butoxy]pyrido[3,4-b]indole
CID 145946299
6,7-Difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline
CID 159323979
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164618049
4-[8-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopenten-1-yl]-5-methyl-1,3-thiazol-2-yl]phenoxy]methyl]phenyl]quinoxalin-5-yl]-N,N-diphenylaniline
CID 177636957
1-[(4-Methoxyphenyl)methyl]-7-thiophen-2-ylpyrrolo[2,3-c]pyridine
CID 58149826
2-[5-[2,3-Bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500512

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline?
The IUPAC name of 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline (CID 141400918) is 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline.
What is the SMILES notation for 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline?
The canonical SMILES for 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline is CCCCCCCCOc1ccc(-c2nc3cc4cn(CCCCCCCC)c(-c5cccs5)c4c(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline?
The InChIKey is BARIVTYHLVYTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N3O2S2/c1-4-7-10-13-16-19-34-57-40-43-39-46-53(50(47-24-22-37-60-47)49(43)54(57)48-25-23-38-61-48)56-52(42-28-32-45(33-29-42)59-36-21-18-15-12-9-6-3)51(55-46)41-26-30-44(31-27-41)58-35-20-17-14-11-8-5-2/h22-33,37-40H,4-21,34-36H2,1-3H3.
What are the key properties of 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline?
2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline has a molecular weight of 854.28 g/mol, XLogP of 17.21, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-octoxyphenyl)-7-octyl-5,6-dithiophen-2-ylpyrrolo[3,4-g]quinoxaline is sourced from PubChem (CID 141400918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).