1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol

C48H66F2N6O2 — CID 136941822

IUPAC1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(C)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(F)ccc4nc23)c2nc3ccc(F)cc3nc21
InChIInChI=1S/C48H66F2N6O2/c1-5-8-11-13-15-17-19-22-24-33(4)55-45-43(51-37-29-27-34(49)31-39(37)53-45)41(47(55)57)42-44-46(54-40-32-35(50)28-30-38(40)52-44)56(48(42)58)36(25-21-10-7-3)26-23-20-18-16-14-12-9-6-2/h27-33,36,57-58H,5-26H2,1-4H3
InChIKeyOPKVRCVDXFBTST-UHFFFAOYSA-N
MW797.09 g/mol
LogP14.58
Rot. Bonds25

About 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol

1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol (PubChem CID 136941822) has the molecular formula C48H66F2N6O2 and a molecular weight of 797.09 g/mol. Its IUPAC name is 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol.

Molecular Properties

Compound Name1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol
PubChem CID136941822
Molecular FormulaC48H66F2N6O2
Molecular Weight797.09 g/mol
Exact Mass796.52
IUPAC Name1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(C)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(F)ccc4nc23)c2nc3ccc(F)cc3nc21
InChIInChI=1S/C48H66F2N6O2/c1-5-8-11-13-15-17-19-22-24-33(4)55-45-43(51-37-29-27-34(49)31-39(37)53-45)41(47(55)57)42-44-46(54-40-32-35(50)28-30-38(40)52-44)56(48(42)58)36(25-21-10-7-3)26-23-20-18-16-14-12-9-6-2/h27-33,36,57-58H,5-26H2,1-4H3
InChIKeyOPKVRCVDXFBTST-UHFFFAOYSA-N
XLogP14.58
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 514.58
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 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol?
The IUPAC name of 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol (CID 136941822) is 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol.
What is the SMILES notation for 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol?
The canonical SMILES for 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol is CCCCCCCCCCC(C)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(F)ccc4nc23)c2nc3ccc(F)cc3nc21.
What is the InChIKey of 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol?
The InChIKey is OPKVRCVDXFBTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66F2N6O2/c1-5-8-11-13-15-17-19-22-24-33(4)55-45-43(51-37-29-27-34(49)31-39(37)53-45)41(47(55)57)42-44-46(54-40-32-35(50)28-30-38(40)52-44)56(48(42)58)36(25-21-10-7-3)26-23-20-18-16-14-12-9-6-2/h27-33,36,57-58H,5-26H2,1-4H3.
What are the key properties of 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol?
1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol has a molecular weight of 797.09 g/mol, XLogP of 14.58, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol is sourced from PubChem (CID 136941822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).