1,5-bis(henicosa-6,8-diynoxymethyl)anthracene

C58H82O2 — CID 102433852

IUPAC1,5-bis(henicosa-6,8-diynoxymethyl)anthracene
SMILESCCCCCCCCCCCCC#CC#CCCCCCOCc1cccc2cc3c(COCCCCCC#CC#CCCCCCCCCCCCC)cccc3cc12
InChIInChI=1S/C58H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-59-51-55-45-41-43-53-50-58-54(49-57(53)55)44-42-46-56(58)52-60-48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-46,49-50H,3-24,33-40,47-48,51-52H2,1-2H3
InChIKeySHEZIOIQYIVFPR-UHFFFAOYSA-N
MW811.29 g/mol
LogP16.78
Rot. Bonds34

About 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene

1,5-bis(henicosa-6,8-diynoxymethyl)anthracene (PubChem CID 102433852) has the molecular formula C58H82O2 and a molecular weight of 811.29 g/mol. Its IUPAC name is 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene.

Molecular Properties

Compound Name1,5-bis(henicosa-6,8-diynoxymethyl)anthracene
PubChem CID102433852
Molecular FormulaC58H82O2
Molecular Weight811.29 g/mol
Exact Mass810.63
IUPAC Name1,5-bis(henicosa-6,8-diynoxymethyl)anthracene
SMILESCCCCCCCCCCCCC#CC#CCCCCCOCc1cccc2cc3c(COCCCCCC#CC#CCCCCCCCCCCCC)cccc3cc12
InChIInChI=1S/C58H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-59-51-55-45-41-43-53-50-58-54(49-57(53)55)44-42-46-56(58)52-60-48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-46,49-50H,3-24,33-40,47-48,51-52H2,1-2H3
InChIKeySHEZIOIQYIVFPR-UHFFFAOYSA-N
XLogP16.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.29
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene?
The IUPAC name of 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene (CID 102433852) is 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene.
What is the SMILES notation for 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene?
The canonical SMILES for 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene is CCCCCCCCCCCCC#CC#CCCCCCOCc1cccc2cc3c(COCCCCCC#CC#CCCCCCCCCCCCC)cccc3cc12.
What is the InChIKey of 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene?
The InChIKey is SHEZIOIQYIVFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-59-51-55-45-41-43-53-50-58-54(49-57(53)55)44-42-46-56(58)52-60-48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-46,49-50H,3-24,33-40,47-48,51-52H2,1-2H3.
What are the key properties of 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene?
1,5-bis(henicosa-6,8-diynoxymethyl)anthracene has a molecular weight of 811.29 g/mol, XLogP of 16.78, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(henicosa-6,8-diynoxymethyl)anthracene is sourced from PubChem (CID 102433852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).