4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one

C52H72N2O2S2 — CID 101091301

IUPAC4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CC=C2C=CN(CCCCCCCCCCCCCSSCCCCCCCCCCCCCN3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C52H72N2O2S2/c55-51-31-27-47(28-32-51)23-25-49-35-41-53(42-36-49)39-19-15-11-7-3-1-5-9-13-17-21-45-57-58-46-22-18-14-10-6-2-4-8-12-16-20-40-54-43-37-50(38-44-54)26-24-48-29-33-52(56)34-30-48/h23-38,41-44H,1-22,39-40,45-46H2
InChIKeyIHWZTXJSKWUZFO-UHFFFAOYSA-N
MW821.29 g/mol
LogP14.73
Rot. Bonds31

About 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one

4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 101091301) has the molecular formula C52H72N2O2S2 and a molecular weight of 821.29 g/mol. Its IUPAC name is 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID101091301
Molecular FormulaC52H72N2O2S2
Molecular Weight821.29 g/mol
Exact Mass820.50
IUPAC Name4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CC=C2C=CN(CCCCCCCCCCCCCSSCCCCCCCCCCCCCN3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C52H72N2O2S2/c55-51-31-27-47(28-32-51)23-25-49-35-41-53(42-36-49)39-19-15-11-7-3-1-5-9-13-17-21-45-57-58-46-22-18-14-10-6-2-4-8-12-16-20-40-54-43-37-50(38-44-54)26-24-48-29-33-52(56)34-30-48/h23-38,41-44H,1-22,39-40,45-46H2
InChIKeyIHWZTXJSKWUZFO-UHFFFAOYSA-N
XLogP14.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.29
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one (CID 101091301) is 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=CC=C2C=CN(CCCCCCCCCCCCCSSCCCCCCCCCCCCCN3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1.
What is the InChIKey of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is IHWZTXJSKWUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N2O2S2/c55-51-31-27-47(28-32-51)23-25-49-35-41-53(42-36-49)39-19-15-11-7-3-1-5-9-13-17-21-45-57-58-46-22-18-14-10-6-2-4-8-12-16-20-40-54-43-37-50(38-44-54)26-24-48-29-33-52(56)34-30-48/h23-38,41-44H,1-22,39-40,45-46H2.
What are the key properties of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one?
4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 821.29 g/mol, XLogP of 14.73, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101091301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).