6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C30H20F4 — CID 139859425

IUPAC6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C30H20F4/c1-2-3-4-20-5-7-21(8-6-20)9-10-23-12-15-24(27(31)18-23)14-11-22-13-16-26-25(17-22)19-28(32)30(34)29(26)33/h5-8,12-13,15-19H,2-4H2,1H3
InChIKeySSBSSKYKBZIOJQ-UHFFFAOYSA-N
MW456.48 g/mol
LogP7.54
Rot. Bonds3

About 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139859425) has the molecular formula C30H20F4 and a molecular weight of 456.48 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139859425
Molecular FormulaC30H20F4
Molecular Weight456.48 g/mol
Exact Mass456.15
IUPAC Name6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C30H20F4/c1-2-3-4-20-5-7-21(8-6-20)9-10-23-12-15-24(27(31)18-23)14-11-22-13-16-26-25(17-22)19-28(32)30(34)29(26)33/h5-8,12-13,15-19H,2-4H2,1H3
InChIKeySSBSSKYKBZIOJQ-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857235
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1,2,3-trifluoro-6-[2-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139859043
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139859425) is 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is SSBSSKYKBZIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4/c1-2-3-4-20-5-7-21(8-6-20)9-10-23-12-15-24(27(31)18-23)14-11-22-13-16-26-25(17-22)19-28(32)30(34)29(26)33/h5-8,12-13,15-19H,2-4H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 456.48 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139859425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).