2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

C27H15F3 — CID 139858937

IUPAC2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCc1ccc(C#Cc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C27H15F3/c1-18-2-4-19(5-3-18)6-7-21-15-26(29)25(27(30)16-21)13-9-20-8-10-23-17-24(28)12-11-22(23)14-20/h2-5,8,10-12,14-17H,1H3
InChIKeyXEZOEGBKZVSXKT-UHFFFAOYSA-N
MW396.41 g/mol
LogP6.37
Rot. Bonds

About 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139858937) has the molecular formula C27H15F3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139858937
Molecular FormulaC27H15F3
Molecular Weight396.41 g/mol
Exact Mass396.11
IUPAC Name2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCc1ccc(C#Cc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C27H15F3/c1-18-2-4-19(5-3-18)6-7-21-15-26(29)25(27(30)16-21)13-9-20-8-10-23-17-24(28)12-11-22(23)14-20/h2-5,8,10-12,14-17H,1H3
InChIKeyXEZOEGBKZVSXKT-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859144
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856656
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (CID 139858937) is 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is Cc1ccc(C#Cc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is XEZOEGBKZVSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F3/c1-18-2-4-19(5-3-18)6-7-21-15-26(29)25(27(30)16-21)13-9-20-8-10-23-17-24(28)12-11-22(23)14-20/h2-5,8,10-12,14-17H,1H3.
What are the key properties of 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 396.41 g/mol, XLogP of 6.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139858937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).