2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene

C28H23F3O — CID 139883457

IUPAC2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
SMILESCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C28H23F3O/c1-2-3-4-5-21-10-16-26-23(18-21)12-13-24-19-22(11-17-27(24)26)7-6-20-8-14-25(15-9-20)32-28(29,30)31/h8-19H,2-5H2,1H3
InChIKeyFAZCXRRQVFFWJB-UHFFFAOYSA-N
MW432.49 g/mol
LogP8.02
Rot. Bonds5

About 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene

2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene (PubChem CID 139883457) has the molecular formula C28H23F3O and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene.

Molecular Properties

Compound Name2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
PubChem CID139883457
Molecular FormulaC28H23F3O
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
SMILESCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C28H23F3O/c1-2-3-4-5-21-10-16-26-23(18-21)12-13-24-19-22(11-17-27(24)26)7-6-20-8-14-25(15-9-20)32-28(29,30)31/h8-19H,2-5H2,1H3
InChIKeyFAZCXRRQVFFWJB-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
The IUPAC name of 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene (CID 139883457) is 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene.
What is the SMILES notation for 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
The canonical SMILES for 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene is CCCCCc1ccc2c(ccc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc32)c1.
What is the InChIKey of 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
The InChIKey is FAZCXRRQVFFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3O/c1-2-3-4-5-21-10-16-26-23(18-21)12-13-24-19-22(11-17-27(24)26)7-6-20-8-14-25(15-9-20)32-28(29,30)31/h8-19H,2-5H2,1H3.
What are the key properties of 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene has a molecular weight of 432.49 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene is sourced from PubChem (CID 139883457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).