5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane

C28H32F6O2 — CID 88552549

IUPAC5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane
SMILESCCCCCC1OCC(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1
InChIInChI=1S/C28H32F6O2/c1-3-5-6-8-22-35-15-17(16-36-22)9-10-19-12-14-21-20-13-11-18(7-4-2)25(29)23(20)27(31,32)28(33,34)24(21)26(19)30/h11-14,17,22H,3-10,15-16H2,1-2H3
InChIKeyJCBRXUGSOZHBHY-UHFFFAOYSA-N
MW514.55 g/mol
LogP8.28
Rot. Bonds9

About 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane

5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane (PubChem CID 88552549) has the molecular formula C28H32F6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane.

Molecular Properties

Compound Name5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane
PubChem CID88552549
Molecular FormulaC28H32F6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane
SMILESCCCCCC1OCC(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1
InChIInChI=1S/C28H32F6O2/c1-3-5-6-8-22-35-15-17(16-36-22)9-10-19-12-14-21-20-13-11-18(7-4-2)25(29)23(20)27(31,32)28(33,34)24(21)26(19)30/h11-14,17,22H,3-10,15-16H2,1-2H3
InChIKeyJCBRXUGSOZHBHY-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane?
The IUPAC name of 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane (CID 88552549) is 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane.
What is the SMILES notation for 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane?
The canonical SMILES for 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane is CCCCCC1OCC(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1.
What is the InChIKey of 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane?
The InChIKey is JCBRXUGSOZHBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6O2/c1-3-5-6-8-22-35-15-17(16-36-22)9-10-19-12-14-21-20-13-11-18(7-4-2)25(29)23(20)27(31,32)28(33,34)24(21)26(19)30/h11-14,17,22H,3-10,15-16H2,1-2H3.
What are the key properties of 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane?
5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane has a molecular weight of 514.55 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-2-pentyl-1,3-dioxane is sourced from PubChem (CID 88552549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).