1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene

C28H25F7 — CID 88552672

IUPAC1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
SMILESCCCCCc1ccc(-c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1F
InChIInChI=1S/C28H25F7/c1-3-5-6-8-16-9-10-18(15-22(16)29)19-13-14-21-20-12-11-17(7-4-2)25(30)23(20)27(32,33)28(34,35)24(21)26(19)31/h9-15H,3-8H2,1-2H3
InChIKeyORVNGOYVARIJNU-UHFFFAOYSA-N
MW494.49 g/mol
LogP9.32
Rot. Bonds7

About 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene

1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene (PubChem CID 88552672) has the molecular formula C28H25F7 and a molecular weight of 494.49 g/mol. Its IUPAC name is 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene.

Molecular Properties

Compound Name1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
PubChem CID88552672
Molecular FormulaC28H25F7
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
SMILESCCCCCc1ccc(-c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1F
InChIInChI=1S/C28H25F7/c1-3-5-6-8-16-9-10-18(15-22(16)29)19-13-14-21-20-12-11-17(7-4-2)25(30)23(20)27(32,33)28(34,35)24(21)26(19)31/h9-15H,3-8H2,1-2H3
InChIKeyORVNGOYVARIJNU-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 59.32
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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Related Compounds

1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-1-(3-fluoro-4-pentylphenyl)-4-(4-methoxyphenyl)benzene
CID 23391170
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552650
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
2,4-difluoro-1-pentylbenzene
CID 20770613

Frequently Asked Questions

What is the IUPAC name of 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene?
The IUPAC name of 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene (CID 88552672) is 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene.
What is the SMILES notation for 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene?
The canonical SMILES for 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene is CCCCCc1ccc(-c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1F.
What is the InChIKey of 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene?
The InChIKey is ORVNGOYVARIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7/c1-3-5-6-8-16-9-10-18(15-22(16)29)19-13-14-21-20-12-11-17(7-4-2)25(30)23(20)27(32,33)28(34,35)24(21)26(19)31/h9-15H,3-8H2,1-2H3.
What are the key properties of 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene?
1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene has a molecular weight of 494.49 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene is sourced from PubChem (CID 88552672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).