7,14-dioctadecylquinoxalino[2,3-b]phenazine

C54H84N4 — CID 86291587

IUPAC7,14-dioctadecylquinoxalino[2,3-b]phenazine
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2N=c2cc3c(cc21)=Nc1ccccc1N3CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H84N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-57-51-41-35-33-39-47(51)55-49-46-54-50(45-53(49)57)56-48-40-34-36-42-52(48)58(54)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42,45-46H,3-32,37-38,43-44H2,1-2H3
InChIKeyBBPDQKUSJIUJFE-UHFFFAOYSA-N
MW789.29 g/mol
LogP17.02
Rot. Bonds34

About 7,14-dioctadecylquinoxalino[2,3-b]phenazine

7,14-dioctadecylquinoxalino[2,3-b]phenazine (PubChem CID 86291587) has the molecular formula C54H84N4 and a molecular weight of 789.29 g/mol. Its IUPAC name is 7,14-dioctadecylquinoxalino[2,3-b]phenazine.

Molecular Properties

Compound Name7,14-dioctadecylquinoxalino[2,3-b]phenazine
PubChem CID86291587
Molecular FormulaC54H84N4
Molecular Weight789.29 g/mol
Exact Mass788.67
IUPAC Name7,14-dioctadecylquinoxalino[2,3-b]phenazine
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2N=c2cc3c(cc21)=Nc1ccccc1N3CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H84N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-57-51-41-35-33-39-47(51)55-49-46-54-50(45-53(49)57)56-48-40-34-36-42-52(48)58(54)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42,45-46H,3-32,37-38,43-44H2,1-2H3
InChIKeyBBPDQKUSJIUJFE-UHFFFAOYSA-N
XLogP17.02
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.29
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,14-dioctadecylquinoxalino[2,3-b]phenazine?
The IUPAC name of 7,14-dioctadecylquinoxalino[2,3-b]phenazine (CID 86291587) is 7,14-dioctadecylquinoxalino[2,3-b]phenazine.
What is the SMILES notation for 7,14-dioctadecylquinoxalino[2,3-b]phenazine?
The canonical SMILES for 7,14-dioctadecylquinoxalino[2,3-b]phenazine is CCCCCCCCCCCCCCCCCCN1c2ccccc2N=c2cc3c(cc21)=Nc1ccccc1N3CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 7,14-dioctadecylquinoxalino[2,3-b]phenazine?
The InChIKey is BBPDQKUSJIUJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-57-51-41-35-33-39-47(51)55-49-46-54-50(45-53(49)57)56-48-40-34-36-42-52(48)58(54)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42,45-46H,3-32,37-38,43-44H2,1-2H3.
What are the key properties of 7,14-dioctadecylquinoxalino[2,3-b]phenazine?
7,14-dioctadecylquinoxalino[2,3-b]phenazine has a molecular weight of 789.29 g/mol, XLogP of 17.02, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-dioctadecylquinoxalino[2,3-b]phenazine is sourced from PubChem (CID 86291587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).