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

C50H32F8O2 — CID 91260883

IUPAC1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc1OC(F)(F)F.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(OC(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C25H15F5O.C25H17F3O/c1-16-3-4-20(15-24(16)31-25(28,29)30)11-9-18-5-7-19(8-6-18)10-12-21-13-22(26)17(2)23(27)14-21;1-18-3-6-20(7-4-18)9-10-21-11-13-22(14-12-21)15-16-23-8-5-19(2)24(17-23)29-25(26,27)28/h3-8,13-15H,1-2H3;3-8,11-14,17H,1-2H3
InChIKeyOYPJERUPLXMWLB-UHFFFAOYSA-N
MW816.79 g/mol
LogP12.28
Rot. Bonds2

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

1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene (PubChem CID 91260883) has the molecular formula C50H32F8O2 and a molecular weight of 816.79 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
PubChem CID91260883
Molecular FormulaC50H32F8O2
Molecular Weight816.79 g/mol
Exact Mass816.23
IUPAC Name1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc1OC(F)(F)F.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(OC(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C25H15F5O.C25H17F3O/c1-16-3-4-20(15-24(16)31-25(28,29)30)11-9-18-5-7-19(8-6-18)10-12-21-13-22(26)17(2)23(27)14-21;1-18-3-6-20(7-4-18)9-10-21-11-13-22(14-12-21)15-16-23-8-5-19(2)24(17-23)29-25(26,27)28/h3-8,13-15H,1-2H3;3-8,11-14,17H,1-2H3
InChIKeyOYPJERUPLXMWLB-UHFFFAOYSA-N
XLogP12.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.79
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene with MolForge

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Related Compounds

5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360204
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21360221
1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999451
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
CID 146002871
CID 21360099
CID 21360099
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
CID 21359958
CID 21359958
1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
CID 21359814
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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene (CID 91260883) is 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene is Cc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc1OC(F)(F)F.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(OC(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
The InChIKey is OYPJERUPLXMWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F5O.C25H17F3O/c1-16-3-4-20(15-24(16)31-25(28,29)30)11-9-18-5-7-19(8-6-18)10-12-21-13-22(26)17(2)23(27)14-21;1-18-3-6-20(7-4-18)9-10-21-11-13-22(14-12-21)15-16-23-8-5-19(2)24(17-23)29-25(26,27)28/h3-8,13-15H,1-2H3;3-8,11-14,17H,1-2H3.
What are the key properties of 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene has a molecular weight of 816.79 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 91260883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).