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

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Chrysene
CID 9171
7,12-Dimethylbenz(a)anthracene
CID 6001
1-Methylpyrene
CID 16932
Dibenzo(a,l)pyrene
CID 9119

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).