1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene

C50H37F3 — CID 91320701

IUPAC1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3c(F)cc(C)cc3F)cc2C)cc1.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2C)cc1
InChIInChI=1S/C25H18F2.C25H19F/c1-17-4-6-20(7-5-17)8-11-22-12-9-21(16-19(22)3)10-13-23-24(26)14-18(2)15-25(23)27;1-18-4-7-21(8-5-18)12-14-24-15-13-22(16-20(24)3)10-11-23-9-6-19(2)25(26)17-23/h4-7,9,12,14-16H,1-3H3;4-9,13,15-17H,1-3H3
InChIKeyTUWBMFOINYTBSA-UHFFFAOYSA-N
MW694.84 g/mol
LogP11.24
Rot. Bonds

About 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene

1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 91320701) has the molecular formula C50H37F3 and a molecular weight of 694.84 g/mol. Its IUPAC name is 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID91320701
Molecular FormulaC50H37F3
Molecular Weight694.84 g/mol
Exact Mass694.28
IUPAC Name1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3c(F)cc(C)cc3F)cc2C)cc1.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2C)cc1
InChIInChI=1S/C25H18F2.C25H19F/c1-17-4-6-20(7-5-17)8-11-22-12-9-21(16-19(22)3)10-13-23-24(26)14-18(2)15-25(23)27;1-18-4-7-21(8-5-18)12-14-24-15-13-22(16-20(24)3)10-11-23-9-6-19(2)25(26)17-23/h4-7,9,12,14-16H,1-3H3;4-9,13,15-17H,1-3H3
InChIKeyTUWBMFOINYTBSA-UHFFFAOYSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 511.24
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-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360204
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
CID 21359979
CID 21359979
CID 21359958
CID 21359958
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
CID 21360055
CID 21360055
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 91320701) is 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene is Cc1ccc(C#Cc2ccc(C#Cc3c(F)cc(C)cc3F)cc2C)cc1.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2C)cc1.
What is the InChIKey of 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is TUWBMFOINYTBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2.C25H19F/c1-17-4-6-20(7-5-17)8-11-22-12-9-21(16-19(22)3)10-13-23-24(26)14-18(2)15-25(23)27;1-18-4-7-21(8-5-18)12-14-24-15-13-22(16-20(24)3)10-11-23-9-6-19(2)25(26)17-23/h4-7,9,12,14-16H,1-3H3;4-9,13,15-17H,1-3H3.
What are the key properties of 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 694.84 g/mol, XLogP of 11.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 91320701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).