2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline

C48H74N2S2 — CID 141269539

IUPAC2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCCCC)c2nc(CCCCCCCC)c(CCCCCCCC)nc12
InChIInChI=1S/C48H74N2S2/c1-5-9-13-17-21-25-29-39-35-37-51-47(39)41-33-34-42(48-40(36-38-52-48)30-26-22-18-14-10-6-2)46-45(41)49-43(31-27-23-19-15-11-7-3)44(50-46)32-28-24-20-16-12-8-4/h33-38H,5-32H2,1-4H3
InChIKeyPXVIPYWYDGKGRD-UHFFFAOYSA-N
MW743.27 g/mol
LogP16.70
Rot. Bonds30

About 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline

2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline (PubChem CID 141269539) has the molecular formula C48H74N2S2 and a molecular weight of 743.27 g/mol. Its IUPAC name is 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline
PubChem CID141269539
Molecular FormulaC48H74N2S2
Molecular Weight743.27 g/mol
Exact Mass742.53
IUPAC Name2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCCCC)c2nc(CCCCCCCC)c(CCCCCCCC)nc12
InChIInChI=1S/C48H74N2S2/c1-5-9-13-17-21-25-29-39-35-37-51-47(39)41-33-34-42(48-40(36-38-52-48)30-26-22-18-14-10-6-2)46-45(41)49-43(31-27-23-19-15-11-7-3)44(50-46)32-28-24-20-16-12-8-4/h33-38H,5-32H2,1-4H3
InChIKeyPXVIPYWYDGKGRD-UHFFFAOYSA-N
XLogP16.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.27
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 132579161
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile
CID 90250217
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
3-hexadecyl-2-phenylthiophene
CID 101022658
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-pentyl-2-thiophen-2-ylthiophene;phenazine
CID 175409994
2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene
CID 101341732

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline?
The IUPAC name of 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline (CID 141269539) is 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline?
The canonical SMILES for 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline is CCCCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCCCC)c2nc(CCCCCCCC)c(CCCCCCCC)nc12.
What is the InChIKey of 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline?
The InChIKey is PXVIPYWYDGKGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2S2/c1-5-9-13-17-21-25-29-39-35-37-51-47(39)41-33-34-42(48-40(36-38-52-48)30-26-22-18-14-10-6-2)46-45(41)49-43(31-27-23-19-15-11-7-3)44(50-46)32-28-24-20-16-12-8-4/h33-38H,5-32H2,1-4H3.
What are the key properties of 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline?
2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline has a molecular weight of 743.27 g/mol, XLogP of 16.70, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 141269539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).