1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene

C108H67ClF12N2OS2 — CID 158888323

About 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene

1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene (PubChem CID 158888323) has the molecular formula C108H67ClF12N2OS2 and a molecular weight of 1736.30 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
• PubChem CID: 158888323
• Molecular Formula: C108H67ClF12N2OS2
• Molecular Weight: 1736.30 g/mol
• Exact Mass: 1734.42
• IUPAC Name: 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
• SMILES: Cc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)c(F)c2)cc1.Cc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cc2)c(F)c1
• InChI: InChI=1S/C22H14F4O.C22H12F3NS.C22H13F2NS.C21H14ClF.C21H14F2/c1-15-2-13-20(21(23)14-15)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)27-22(24,25)26;1-14-2-5-16(6-3-14)18-9-8-17(19(23)12-18)7-4-15-10-20(24)22(26-13-27)21(25)11-15;1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(25-14-26)21(24)13-17;2*1-15-2-6-19(21(23)14-15)9-5-16-3-7-17(8-4-16)18-10-12-20(22)13-11-18/h2,5-14H,1H3;2-3,5-6,8-12H,1H3;2-3,6-13H,1H3;2*2-4,6-8,10-14H,1H3
• InChIKey: JDXDFYNZPYMWFO-UHFFFAOYSA-N
• XLogP: 29.58
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1736.30
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?

The IUPAC name of 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene (CID 158888323) is 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene.

What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?

The canonical SMILES for 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene is Cc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)c(F)c2)cc1.Cc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cc2)c(F)c1.

What is the InChIKey of 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?

The InChIKey is JDXDFYNZPYMWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4O.C22H12F3NS.C22H13F2NS.C21H14ClF.C21H14F2/c1-15-2-13-20(21(23)14-15)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)27-22(24,25)26;1-14-2-5-16(6-3-14)18-9-8-17(19(23)12-18)7-4-15-10-20(24)22(26-13-27)21(25)11-15;1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(25-14-26)21(24)13-17;2*1-15-2-6-19(21(23)14-15)9-5-16-3-7-17(8-4-16)18-10-12-20(22)13-11-18/h2,5-14H,1H3;2-3,5-6,8-12H,1H3;2-3,6-13H,1H3;2*2-4,6-8,10-14H,1H3.

What are the key properties of 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?

1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene has a molecular weight of 1736.30 g/mol, XLogP of 29.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 158888323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).