2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene

C25H17F3 — CID 139884046

IUPAC2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene
SMILESCCc1ccc2c(ccc3cc(C#Cc4ccc(C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C25H17F3/c1-2-17-7-13-23-20(15-17)9-10-21-16-19(8-14-24(21)23)4-3-18-5-11-22(12-6-18)25(26,27)28/h5-16H,2H2,1H3
InChIKeyQDTJDJLYHVLUJN-UHFFFAOYSA-N
MW374.41 g/mol
LogP6.97
Rot. Bonds1

About 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene

2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene (PubChem CID 139884046) has the molecular formula C25H17F3 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene.

Molecular Properties

Compound Name2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene
PubChem CID139884046
Molecular FormulaC25H17F3
Molecular Weight374.41 g/mol
Exact Mass374.13
IUPAC Name2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene
SMILESCCc1ccc2c(ccc3cc(C#Cc4ccc(C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C25H17F3/c1-2-17-7-13-23-20(15-17)9-10-21-16-19(8-14-24(21)23)4-3-18-5-11-22(12-6-18)25(26,27)28/h5-16H,2H2,1H3
InChIKeyQDTJDJLYHVLUJN-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
CID 139883471
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
CID 22044919
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572
2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene
CID 139850823
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
2,6-bis[2-(4-fluorophenyl)ethynyl]anthracene;2,7-bis[2-(4-fluorophenyl)ethynyl]phenanthrene;2,7-bis[2-(4-hexylphenyl)ethynyl]phenanthrene;2,8-bis[2-(4-methylphenyl)ethynyl]tetracene;2,7-bis(2-phenylethynyl)phenanthrene;2,8-bis(2-phenylethynyl)tetracene;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene;2-[2-(4-methylphenyl)ethynyl]-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene
CID 159907950

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene?
The IUPAC name of 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene (CID 139884046) is 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene.
What is the SMILES notation for 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene?
The canonical SMILES for 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene is CCc1ccc2c(ccc3cc(C#Cc4ccc(C(F)(F)F)cc4)ccc32)c1.
What is the InChIKey of 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene?
The InChIKey is QDTJDJLYHVLUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3/c1-2-17-7-13-23-20(15-17)9-10-21-16-19(8-14-24(21)23)4-3-18-5-11-22(12-6-18)25(26,27)28/h5-16H,2H2,1H3.
What are the key properties of 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene?
2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene has a molecular weight of 374.41 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene is sourced from PubChem (CID 139884046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).