2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene

C25H19F — CID 22044919

IUPAC2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
SMILESCCCc1ccc2c(ccc3cc(C#Cc4ccc(F)cc4)ccc32)c1
InChIInChI=1S/C25H19F/c1-2-3-19-8-14-24-21(16-19)10-11-22-17-20(9-15-25(22)24)5-4-18-6-12-23(26)13-7-18/h6-17H,2-3H2,1H3
InChIKeyNVAVDYMBKKGOAV-UHFFFAOYSA-N
MW338.43 g/mol
LogP6.48
Rot. Bonds2

About 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene

2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene (PubChem CID 22044919) has the molecular formula C25H19F and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
PubChem CID22044919
Molecular FormulaC25H19F
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
SMILESCCCc1ccc2c(ccc3cc(C#Cc4ccc(F)cc4)ccc32)c1
InChIInChI=1S/C25H19F/c1-2-3-19-8-14-24-21(16-19)10-11-22-17-20(9-15-25(22)24)5-4-18-6-12-23(26)13-7-18/h6-17H,2-3H2,1H3
InChIKeyNVAVDYMBKKGOAV-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 56.48
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-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
2-[2-(4-fluorophenyl)ethynyl]-7-propyl-9H-fluorene
CID 22045484

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene?
The IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene (CID 22044919) is 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene is CCCc1ccc2c(ccc3cc(C#Cc4ccc(F)cc4)ccc32)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene?
The InChIKey is NVAVDYMBKKGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F/c1-2-3-19-8-14-24-21(16-19)10-11-22-17-20(9-15-25(22)24)5-4-18-6-12-23(26)13-7-18/h6-17H,2-3H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene?
2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene has a molecular weight of 338.43 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene is sourced from PubChem (CID 22044919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).