6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene

C27H14F4 — CID 139858828

IUPAC6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCc1cc(F)c(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C27H14F4/c1-17-12-24(28)23(25(29)13-17)11-9-19-4-2-18(3-5-19)6-7-20-8-10-21-15-26(30)27(31)16-22(21)14-20/h2-5,8,10,12-16H,1H3
InChIKeyIDBXKZVQHNGSAB-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.50
Rot. Bonds

About 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139858828) has the molecular formula C27H14F4 and a molecular weight of 414.40 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
PubChem CID139858828
Molecular FormulaC27H14F4
Molecular Weight414.40 g/mol
Exact Mass414.10
IUPAC Name6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCc1cc(F)c(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C27H14F4/c1-17-12-24(28)23(25(29)13-17)11-9-19-4-2-18(3-5-19)6-7-20-8-10-21-15-26(30)27(31)16-22(21)14-20/h2-5,8,10,12-16H,1H3
InChIKeyIDBXKZVQHNGSAB-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.50
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

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859144
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859456
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene (CID 139858828) is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene is Cc1cc(F)c(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The InChIKey is IDBXKZVQHNGSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F4/c1-17-12-24(28)23(25(29)13-17)11-9-19-4-2-18(3-5-19)6-7-20-8-10-21-15-26(30)27(31)16-22(21)14-20/h2-5,8,10,12-16H,1H3.
What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 414.40 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139858828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).