2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene

C24H15F3 — CID 139883471

IUPAC2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
SMILESCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc32)c1
InChIInChI=1S/C24H15F3/c1-2-15-5-9-20-18(11-15)7-8-19-12-16(6-10-21(19)20)3-4-17-13-22(25)24(27)23(26)14-17/h5-14H,2H2,1H3
InChIKeyYMIPJHKYXBMXKD-UHFFFAOYSA-N
MW360.38 g/mol
LogP6.37
Rot. Bonds1

About 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene

2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene (PubChem CID 139883471) has the molecular formula C24H15F3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene.

Molecular Properties

Compound Name2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
PubChem CID139883471
Molecular FormulaC24H15F3
Molecular Weight360.38 g/mol
Exact Mass360.11
IUPAC Name2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
SMILESCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc32)c1
InChIInChI=1S/C24H15F3/c1-2-15-5-9-20-18(11-15)7-8-19-12-16(6-10-21(19)20)3-4-17-13-22(25)24(27)23(26)14-17/h5-14H,2H2,1H3
InChIKeyYMIPJHKYXBMXKD-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
2-ethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenanthrene
CID 139884046
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
CID 139851320
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
CID 22044919
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene?
The IUPAC name of 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene (CID 139883471) is 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene.
What is the SMILES notation for 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene?
The canonical SMILES for 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene is CCc1ccc2c(ccc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc32)c1.
What is the InChIKey of 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene?
The InChIKey is YMIPJHKYXBMXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3/c1-2-15-5-9-20-18(11-15)7-8-19-12-16(6-10-21(19)20)3-4-17-13-22(25)24(27)23(26)14-17/h5-14H,2H2,1H3.
What are the key properties of 2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene?
2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene has a molecular weight of 360.38 g/mol, XLogP of 6.37, 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-(3,4,5-trifluorophenyl)ethynyl]phenanthrene is sourced from PubChem (CID 139883471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).