1,6-dioctadecylpyrene

C52H82 — CID 59510038

IUPAC1,6-dioctadecylpyrene
SMILESCCCCCCCCCCCCCCCCCCc1ccc2ccc3c(CCCCCCCCCCCCCCCCCC)ccc4ccc1c2c43
InChIInChI=1S/C52H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39-47-42-44-50-46(38-40-48-41-43-49(45)51(47)52(48)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44H,3-36H2,1-2H3
InChIKeyQIUUZMWOIZOHTL-UHFFFAOYSA-N
MW707.23 g/mol
LogP18.19
Rot. Bonds34

About 1,6-dioctadecylpyrene

1,6-dioctadecylpyrene (PubChem CID 59510038) has the molecular formula C52H82 and a molecular weight of 707.23 g/mol. Its IUPAC name is 1,6-dioctadecylpyrene.

Molecular Properties

Compound Name1,6-dioctadecylpyrene
PubChem CID59510038
Molecular FormulaC52H82
Molecular Weight707.23 g/mol
Exact Mass706.64
IUPAC Name1,6-dioctadecylpyrene
SMILESCCCCCCCCCCCCCCCCCCc1ccc2ccc3c(CCCCCCCCCCCCCCCCCC)ccc4ccc1c2c43
InChIInChI=1S/C52H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39-47-42-44-50-46(38-40-48-41-43-49(45)51(47)52(48)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44H,3-36H2,1-2H3
InChIKeyQIUUZMWOIZOHTL-UHFFFAOYSA-N
XLogP18.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
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Frequently Asked Questions

What is the IUPAC name of 1,6-dioctadecylpyrene?
The IUPAC name of 1,6-dioctadecylpyrene (CID 59510038) is 1,6-dioctadecylpyrene.
What is the SMILES notation for 1,6-dioctadecylpyrene?
The canonical SMILES for 1,6-dioctadecylpyrene is CCCCCCCCCCCCCCCCCCc1ccc2ccc3c(CCCCCCCCCCCCCCCCCC)ccc4ccc1c2c43.
What is the InChIKey of 1,6-dioctadecylpyrene?
The InChIKey is QIUUZMWOIZOHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39-47-42-44-50-46(38-40-48-41-43-49(45)51(47)52(48)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44H,3-36H2,1-2H3.
What are the key properties of 1,6-dioctadecylpyrene?
1,6-dioctadecylpyrene has a molecular weight of 707.23 g/mol, XLogP of 18.19, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dioctadecylpyrene is sourced from PubChem (CID 59510038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).