1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol

C54H74F6N6O2 — CID 136941816

IUPAC1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(C(F)(F)F)ccc4nc23)c2nc3ccc(C(F)(F)F)cc3nc21
InChIInChI=1S/C54H74F6N6O2/c1-5-9-13-15-17-19-21-25-29-39(27-23-11-7-3)65-49-47(61-41-33-31-37(53(55,56)57)35-43(41)63-49)45(51(65)67)46-48-50(64-44-36-38(54(58,59)60)32-34-42(44)62-48)66(52(46)68)40(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,39-40,67-68H,5-30H2,1-4H3
InChIKeyXTYKONWKMGUYQY-UHFFFAOYSA-N
MW953.21 g/mol
LogP17.90
Rot. Bonds29

About 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol

1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol (PubChem CID 136941816) has the molecular formula C54H74F6N6O2 and a molecular weight of 953.21 g/mol. Its IUPAC name is 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol.

Molecular Properties

Compound Name1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol
PubChem CID136941816
Molecular FormulaC54H74F6N6O2
Molecular Weight953.21 g/mol
Exact Mass952.58
IUPAC Name1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(C(F)(F)F)ccc4nc23)c2nc3ccc(C(F)(F)F)cc3nc21
InChIInChI=1S/C54H74F6N6O2/c1-5-9-13-15-17-19-21-25-29-39(27-23-11-7-3)65-49-47(61-41-33-31-37(53(55,56)57)35-43(41)63-49)45(51(65)67)46-48-50(64-44-36-38(54(58,59)60)32-34-42(44)62-48)66(52(46)68)40(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,39-40,67-68H,5-30H2,1-4H3
InChIKeyXTYKONWKMGUYQY-UHFFFAOYSA-N
XLogP17.90
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.21
LogP ≤ 517.90
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-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol?
The IUPAC name of 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol (CID 136941816) is 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol.
What is the SMILES notation for 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol?
The canonical SMILES for 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol is CCCCCCCCCCC(CCCCC)n1c(O)c(-c2c(O)n(C(CCCCC)CCCCCCCCCC)c3nc4cc(C(F)(F)F)ccc4nc23)c2nc3ccc(C(F)(F)F)cc3nc21.
What is the InChIKey of 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol?
The InChIKey is XTYKONWKMGUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74F6N6O2/c1-5-9-13-15-17-19-21-25-29-39(27-23-11-7-3)65-49-47(61-41-33-31-37(53(55,56)57)35-43(41)63-49)45(51(65)67)46-48-50(64-44-36-38(54(58,59)60)32-34-42(44)62-48)66(52(46)68)40(28-24-12-8-4)30-26-22-20-18-16-14-10-6-2/h31-36,39-40,67-68H,5-30H2,1-4H3.
What are the key properties of 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol?
1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol has a molecular weight of 953.21 g/mol, XLogP of 17.90, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol is sourced from PubChem (CID 136941816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).