2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene

C26H20F2 — CID 139883756

IUPAC2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
SMILESCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)cc(F)c4)ccc32)c1
InChIInChI=1S/C26H20F2/c1-2-3-4-18-7-11-25-21(13-18)9-10-22-14-19(8-12-26(22)25)5-6-20-15-23(27)17-24(28)16-20/h7-17H,2-4H2,1H3
InChIKeyHHZBQXRHEHRSSK-UHFFFAOYSA-N
MW370.44 g/mol
LogP7.01
Rot. Bonds3

About 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene

2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene (PubChem CID 139883756) has the molecular formula C26H20F2 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene.

Molecular Properties

Compound Name2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
PubChem CID139883756
Molecular FormulaC26H20F2
Molecular Weight370.44 g/mol
Exact Mass370.15
IUPAC Name2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
SMILESCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)cc(F)c4)ccc32)c1
InChIInChI=1S/C26H20F2/c1-2-3-4-18-7-11-25-21(13-18)9-10-22-14-19(8-12-26(22)25)5-6-20-15-23(27)17-24(28)16-20/h7-17H,2-4H2,1H3
InChIKeyHHZBQXRHEHRSSK-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 57.01
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-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
CID 22044919
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene
CID 156761539
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene?
The IUPAC name of 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene (CID 139883756) is 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene.
What is the SMILES notation for 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene?
The canonical SMILES for 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene is CCCCc1ccc2c(ccc3cc(C#Cc4cc(F)cc(F)c4)ccc32)c1.
What is the InChIKey of 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene?
The InChIKey is HHZBQXRHEHRSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2/c1-2-3-4-18-7-11-25-21(13-18)9-10-22-14-19(8-12-26(22)25)5-6-20-15-23(27)17-24(28)16-20/h7-17H,2-4H2,1H3.
What are the key properties of 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene?
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene has a molecular weight of 370.44 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene is sourced from PubChem (CID 139883756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).