1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene

C92H60F16O2 — CID 157170029

About 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene

1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene (PubChem CID 157170029) has the molecular formula C92H60F16O2 and a molecular weight of 1501.46 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene.

Molecular Properties

• Compound Name: 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene
• PubChem CID: 157170029
• Molecular Formula: C92H60F16O2
• Molecular Weight: 1501.46 g/mol
• Exact Mass: 1500.43
• IUPAC Name: 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene
• SMILES: COc1ccc(-c2ccc(C#Cc3ccc(C)cc3)c(F)c2F)c(F)c1F.COc1ccc2c(c1F)CC(F)(F)c1c-2ccc(C#Cc2ccc(C)cc2)c1F.Cc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3F)c(F)c2F)cc1.Cc1ccc(C#Cc2ccc3c(c2F)C(F)(F)Cc2c-3ccc(C)c2F)cc1
• InChI: InChI=1S/C24H16F4O.C24H16F4.C22H14F4O.C22H14F4/c1-14-3-5-15(6-4-14)7-8-16-9-10-18-17-11-12-20(29-2)23(26)19(17)13-24(27,28)21(18)22(16)25;1-14-3-6-16(7-4-14)8-9-17-10-12-19-18-11-5-15(2)22(25)20(18)13-24(27,28)21(19)23(17)26;1-13-3-5-14(6-4-13)7-8-15-9-10-16(20(24)19(15)23)17-11-12-18(27-2)22(26)21(17)25;1-13-3-6-15(7-4-13)8-9-16-10-12-18(22(26)20(16)24)17-11-5-14(2)19(23)21(17)25/h3-6,9-12H,13H2,1-2H3;3-7,10-12H,13H2,1-2H3;3-6,9-12H,1-2H3;3-7,10-12H,1-2H3
• InChIKey: ANIXPTFNTCZSCJ-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.46
LogP ≤ 5	23.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene?

The IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene (CID 157170029) is 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene.

What is the SMILES notation for 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene?

The canonical SMILES for 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene is COc1ccc(-c2ccc(C#Cc3ccc(C)cc3)c(F)c2F)c(F)c1F.COc1ccc2c(c1F)CC(F)(F)c1c-2ccc(C#Cc2ccc(C)cc2)c1F.Cc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3F)c(F)c2F)cc1.Cc1ccc(C#Cc2ccc3c(c2F)C(F)(F)Cc2c-3ccc(C)c2F)cc1.

What is the InChIKey of 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene?

The InChIKey is ANIXPTFNTCZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4O.C24H16F4.C22H14F4O.C22H14F4/c1-14-3-5-15(6-4-14)7-8-16-9-10-18-17-11-12-20(29-2)23(26)19(17)13-24(27,28)21(18)22(16)25;1-14-3-6-16(7-4-14)8-9-17-10-12-19-18-11-5-15(2)22(25)20(18)13-24(27,28)21(19)23(17)26;1-13-3-5-14(6-4-13)7-8-15-9-10-16(20(24)19(15)23)17-11-12-18(27-2)22(26)21(17)25;1-13-3-6-15(7-4-13)8-9-16-10-12-18(22(26)20(16)24)17-11-5-14(2)19(23)21(17)25/h3-6,9-12H,13H2,1-2H3;3-7,10-12H,13H2,1-2H3;3-6,9-12H,1-2H3;3-7,10-12H,1-2H3.

What are the key properties of 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene?

1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene has a molecular weight of 1501.46 g/mol, XLogP of 23.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1-(2,3-difluoro-4-methylphenyl)-2,3-difluoro-4-[2-(4-methylphenyl)ethynyl]benzene;1,8,10,10-tetrafluoro-7-methoxy-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene;1,8,10,10-tetrafluoro-7-methyl-2-[2-(4-methylphenyl)ethynyl]-9H-phenanthrene is sourced from PubChem (CID 157170029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).