1,1,1-trifluoro-19,24-dioctadecyldotetracontane

C78H155F3 — CID 86174523

IUPAC1,1,1-trifluoro-19,24-dioctadecyldotetracontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C78H155F3/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-57-62-69-76(70-63-58-53-48-43-38-33-29-26-23-20-17-14-11-8-5-2)73-66-67-74-77(71-64-59-54-49-44-39-34-30-27-24-21-18-15-12-9-6-3)72-65-60-55-50-45-40-35-31-36-41-46-51-56-61-68-75-78(79,80)81/h76-77H,4-75H2,1-3H3
InChIKeySTKNHHIVZUQXEC-UHFFFAOYSA-N
MW1150.09 g/mol
LogP30.93
Rot. Bonds73

About 1,1,1-trifluoro-19,24-dioctadecyldotetracontane

1,1,1-trifluoro-19,24-dioctadecyldotetracontane (PubChem CID 86174523) has the molecular formula C78H155F3 and a molecular weight of 1150.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-19,24-dioctadecyldotetracontane.

Molecular Properties

Compound Name1,1,1-trifluoro-19,24-dioctadecyldotetracontane
PubChem CID86174523
Molecular FormulaC78H155F3
Molecular Weight1150.09 g/mol
Exact Mass1149.21
IUPAC Name1,1,1-trifluoro-19,24-dioctadecyldotetracontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C78H155F3/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-57-62-69-76(70-63-58-53-48-43-38-33-29-26-23-20-17-14-11-8-5-2)73-66-67-74-77(71-64-59-54-49-44-39-34-30-27-24-21-18-15-12-9-6-3)72-65-60-55-50-45-40-35-31-36-41-46-51-56-61-68-75-78(79,80)81/h76-77H,4-75H2,1-3H3
InChIKeySTKNHHIVZUQXEC-UHFFFAOYSA-N
XLogP30.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds73
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.09
LogP ≤ 530.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-19,24-dioctadecyldotetracontane?
The IUPAC name of 1,1,1-trifluoro-19,24-dioctadecyldotetracontane (CID 86174523) is 1,1,1-trifluoro-19,24-dioctadecyldotetracontane.
What is the SMILES notation for 1,1,1-trifluoro-19,24-dioctadecyldotetracontane?
The canonical SMILES for 1,1,1-trifluoro-19,24-dioctadecyldotetracontane is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-19,24-dioctadecyldotetracontane?
The InChIKey is STKNHHIVZUQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H155F3/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-57-62-69-76(70-63-58-53-48-43-38-33-29-26-23-20-17-14-11-8-5-2)73-66-67-74-77(71-64-59-54-49-44-39-34-30-27-24-21-18-15-12-9-6-3)72-65-60-55-50-45-40-35-31-36-41-46-51-56-61-68-75-78(79,80)81/h76-77H,4-75H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-19,24-dioctadecyldotetracontane?
1,1,1-trifluoro-19,24-dioctadecyldotetracontane has a molecular weight of 1150.09 g/mol, XLogP of 30.93, 73 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-19,24-dioctadecyldotetracontane is sourced from PubChem (CID 86174523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).