1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene

C66H98O2 — CID 102433855

IUPAC1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene
SMILESCCCCCCCCCCCC#CC#CCCCCCCCCCCCCCCOCc1cccc2cc3c(COCCCCCCC#CC#CCCCCCCCCCCC)cccc3cc12
InChIInChI=1S/C66H98O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-56-68-60-64-54-50-52-62-57-65-61(58-66(62)64)51-49-53-63(65)59-67-55-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h49-54,57-58H,3-22,27-30,32,34,36,38-48,55-56,59-60H2,1-2H3
InChIKeyHFUHQMCMZGGUFV-UHFFFAOYSA-N
MW923.51 g/mol
LogP19.90
Rot. Bonds42

About 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene

1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene (PubChem CID 102433855) has the molecular formula C66H98O2 and a molecular weight of 923.51 g/mol. Its IUPAC name is 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene.

Molecular Properties

Compound Name1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene
PubChem CID102433855
Molecular FormulaC66H98O2
Molecular Weight923.51 g/mol
Exact Mass922.76
IUPAC Name1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene
SMILESCCCCCCCCCCCC#CC#CCCCCCCCCCCCCCCOCc1cccc2cc3c(COCCCCCCC#CC#CCCCCCCCCCCC)cccc3cc12
InChIInChI=1S/C66H98O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-56-68-60-64-54-50-52-62-57-65-61(58-66(62)64)51-49-53-63(65)59-67-55-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h49-54,57-58H,3-22,27-30,32,34,36,38-48,55-56,59-60H2,1-2H3
InChIKeyHFUHQMCMZGGUFV-UHFFFAOYSA-N
XLogP19.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.51
LogP ≤ 519.90
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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Related Compounds

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5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
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hexadec-11-ynoxymethylbenzene
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1-dodecylpentacene
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3-(hexoxymethyl)-N-methylquinolin-2-amine
CID 62193412
CID 102424040
CID 102424040
hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium
CID 139974251
2-(octoxymethyl)naphthalene
CID 101192870

Frequently Asked Questions

What is the IUPAC name of 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene?
The IUPAC name of 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene (CID 102433855) is 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene.
What is the SMILES notation for 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene?
The canonical SMILES for 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene is CCCCCCCCCCCC#CC#CCCCCCCCCCCCCCCOCc1cccc2cc3c(COCCCCCCC#CC#CCCCCCCCCCCC)cccc3cc12.
What is the InChIKey of 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene?
The InChIKey is HFUHQMCMZGGUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H98O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-56-68-60-64-54-50-52-62-57-65-61(58-66(62)64)51-49-53-63(65)59-67-55-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h49-54,57-58H,3-22,27-30,32,34,36,38-48,55-56,59-60H2,1-2H3.
What are the key properties of 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene?
1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene has a molecular weight of 923.51 g/mol, XLogP of 19.90, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene is sourced from PubChem (CID 102433855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).