3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol

C52H72F4N6O2 — CID 136941819

IUPAC3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(F)c(F)cc4nc23)c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C52H72F4N6O2/c1-5-9-13-15-17-19-21-25-29-35(27-23-11-7-3)61-49-47(57-41-31-37(53)39(55)33-43(41)59-49)45(51(61)63)46-48-50(60-44-34-40(56)38(54)32-42(44)58-48)62(52(46)64)36(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,63-64H,5-30H2,1-4H3
InChIKeyQPYMCCZRJZYHDH-UHFFFAOYSA-N
MW889.18 g/mol
LogP16.42
Rot. Bonds29

About 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol

3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol (PubChem CID 136941819) has the molecular formula C52H72F4N6O2 and a molecular weight of 889.18 g/mol. Its IUPAC name is 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol.

Molecular Properties

Compound Name3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol
PubChem CID136941819
Molecular FormulaC52H72F4N6O2
Molecular Weight889.18 g/mol
Exact Mass888.57
IUPAC Name3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(F)c(F)cc4nc23)c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C52H72F4N6O2/c1-5-9-13-15-17-19-21-25-29-35(27-23-11-7-3)61-49-47(57-41-31-37(53)39(55)33-43(41)59-49)45(51(61)63)46-48-50(60-44-34-40(56)38(54)32-42(44)58-48)62(52(46)64)36(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,63-64H,5-30H2,1-4H3
InChIKeyQPYMCCZRJZYHDH-UHFFFAOYSA-N
XLogP16.42
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.18
LogP ≤ 516.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol?
The IUPAC name of 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol (CID 136941819) is 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol.
What is the SMILES notation for 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol?
The canonical SMILES for 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol is CCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(F)c(F)cc4nc23)c2nc3cc(F)c(F)cc3nc21.
What is the InChIKey of 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol?
The InChIKey is QPYMCCZRJZYHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72F4N6O2/c1-5-9-13-15-17-19-21-25-29-35(27-23-11-7-3)61-49-47(57-41-31-37(53)39(55)33-43(41)59-49)45(51(61)63)46-48-50(60-44-34-40(56)38(54)32-42(44)58-48)62(52(46)64)36(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,63-64H,5-30H2,1-4H3.
What are the key properties of 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol?
3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol has a molecular weight of 889.18 g/mol, XLogP of 16.42, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol is sourced from PubChem (CID 136941819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).