2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran

C27H26F6O — CID 118359142

IUPAC2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
SMILESC/C=C/CCC1=COC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CC1
InChIInChI=1S/C27H26F6O/c1-3-5-6-8-16-9-14-21(34-15-16)20-13-12-19-18-11-10-17(7-4-2)24(28)22(18)26(30,31)27(32,33)23(19)25(20)29/h3,5,10-13,15,21H,4,6-9,14H2,1-2H3/b5-3+
InChIKeyDMDOGQUVWFVLIM-HWKANZROSA-N
MW480.49 g/mol
LogP8.87
Rot. Bonds6

About 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran

2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran (PubChem CID 118359142) has the molecular formula C27H26F6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
PubChem CID118359142
Molecular FormulaC27H26F6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
SMILESC/C=C/CCC1=COC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CC1
InChIInChI=1S/C27H26F6O/c1-3-5-6-8-16-9-14-21(34-15-16)20-13-12-19-18-11-10-17(7-4-2)24(28)22(18)26(30,31)27(32,33)23(19)25(20)29/h3,5,10-13,15,21H,4,6-9,14H2,1-2H3/b5-3+
InChIKeyDMDOGQUVWFVLIM-HWKANZROSA-N
XLogP8.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
CID 118583560
2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88893963
2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894030
5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735492
2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552650
1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 77345546
2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane
CID 88861107
6-ethenyl-3-[2-(1,8,9,9-tetrafluoro-7-propylfluoren-2-yl)ethyl]-3,4-dihydro-2H-pyran
CID 118583544
2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane
CID 77344166
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
CID 67733865
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67737162

Frequently Asked Questions

What is the IUPAC name of 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran (CID 118359142) is 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran is C/C=C/CCC1=COC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CC1.
What is the InChIKey of 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
The InChIKey is DMDOGQUVWFVLIM-HWKANZROSA-N. The full InChI is InChI=1S/C27H26F6O/c1-3-5-6-8-16-9-14-21(34-15-16)20-13-12-19-18-11-10-17(7-4-2)24(28)22(18)26(30,31)27(32,33)23(19)25(20)29/h3,5,10-13,15,21H,4,6-9,14H2,1-2H3/b5-3+.
What are the key properties of 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran has a molecular weight of 480.49 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118359142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).