3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene

C26H40F4 — CID 15522023

IUPAC3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene
SMILESCCCCCCCCCC1=C2C=CC2=C(CCCCCCCCC)C(F)(F)C1(F)F
InChIInChI=1S/C26H40F4/c1-3-5-7-9-11-13-15-17-23-21-19-20-22(21)24(26(29,30)25(23,27)28)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyBZJSYSCTTSTVLP-UHFFFAOYSA-N
MW428.60 g/mol
LogP9.72
Rot. Bonds16

About 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene

3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene (PubChem CID 15522023) has the molecular formula C26H40F4 and a molecular weight of 428.60 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene
PubChem CID15522023
Molecular FormulaC26H40F4
Molecular Weight428.60 g/mol
Exact Mass428.31
IUPAC Name3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene
SMILESCCCCCCCCCC1=C2C=CC2=C(CCCCCCCCC)C(F)(F)C1(F)F
InChIInChI=1S/C26H40F4/c1-3-5-7-9-11-13-15-17-23-21-19-20-22(21)24(26(29,30)25(23,27)28)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyBZJSYSCTTSTVLP-UHFFFAOYSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene?
The IUPAC name of 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene (CID 15522023) is 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene.
What is the SMILES notation for 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene?
The canonical SMILES for 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene is CCCCCCCCCC1=C2C=CC2=C(CCCCCCCCC)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene?
The InChIKey is BZJSYSCTTSTVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F4/c1-3-5-7-9-11-13-15-17-23-21-19-20-22(21)24(26(29,30)25(23,27)28)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene?
3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene has a molecular weight of 428.60 g/mol, XLogP of 9.72, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-2,5-di(nonyl)bicyclo[4.2.0]octa-1,5,7-triene is sourced from PubChem (CID 15522023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).