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

C52H74F2N6O2 — CID 136941821

IUPAC6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4ccc(F)cc4nc23)c2nc3cc(F)ccc3nc21
InChIInChI=1S/C52H74F2N6O2/c1-5-9-13-15-17-19-21-25-29-39(27-23-11-7-3)59-49-47(55-43-35-37(53)31-33-41(43)57-49)45(51(59)61)46-48-50(58-42-34-32-38(54)36-44(42)56-48)60(52(46)62)40(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,39-40,61-62H,5-30H2,1-4H3
InChIKeyIPZVJGSVXGFJKK-UHFFFAOYSA-N
MW853.20 g/mol
LogP16.14
Rot. Bonds29

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

6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol (PubChem CID 136941821) has the molecular formula C52H74F2N6O2 and a molecular weight of 853.20 g/mol. Its IUPAC name is 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol.

Molecular Properties

Compound Name6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol
PubChem CID136941821
Molecular FormulaC52H74F2N6O2
Molecular Weight853.20 g/mol
Exact Mass852.58
IUPAC Name6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4ccc(F)cc4nc23)c2nc3cc(F)ccc3nc21
InChIInChI=1S/C52H74F2N6O2/c1-5-9-13-15-17-19-21-25-29-39(27-23-11-7-3)59-49-47(55-43-35-37(53)31-33-41(43)57-49)45(51(59)61)46-48-50(58-42-34-32-38(54)36-44(42)56-48)60(52(46)62)40(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,39-40,61-62H,5-30H2,1-4H3
InChIKeyIPZVJGSVXGFJKK-UHFFFAOYSA-N
XLogP16.14
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.20
LogP ≤ 516.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol?
The IUPAC name of 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol (CID 136941821) is 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol.
What is the SMILES notation for 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol?
The canonical SMILES for 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol is CCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4ccc(F)cc4nc23)c2nc3cc(F)ccc3nc21.
What is the InChIKey of 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol?
The InChIKey is IPZVJGSVXGFJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74F2N6O2/c1-5-9-13-15-17-19-21-25-29-39(27-23-11-7-3)59-49-47(55-43-35-37(53)31-33-41(43)57-49)45(51(59)61)46-48-50(58-42-34-32-38(54)36-44(42)56-48)60(52(46)62)40(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,39-40,61-62H,5-30H2,1-4H3.
What are the key properties of 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol?
6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol has a molecular weight of 853.20 g/mol, XLogP of 16.14, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol is sourced from PubChem (CID 136941821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).