9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene

C28H12F10O — CID 87429050

About 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene

9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (PubChem CID 87429050) has the molecular formula C28H12F10O and a molecular weight of 554.38 g/mol. Its IUPAC name is 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

• Compound Name: 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
• PubChem CID: 87429050
• Molecular Formula: C28H12F10O
• Molecular Weight: 554.38 g/mol
• Exact Mass: 554.07
• IUPAC Name: 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
• SMILES: COc1cc(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3cccc(F)c23)c(F)c1
• InChI: InChI=1S/C28H12F10O/c1-39-11-9-16(30)21(17(31)10-11)20-13-6-3-2-5-12(13)18(14-7-4-8-15(29)19(14)20)22-24(32)26(34)23(28(36,37)38)27(35)25(22)33/h2-10H,1H3
• InChIKey: OIWZMZZJACXVNH-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

The IUPAC name of 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (CID 87429050) is 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

What is the SMILES notation for 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

The canonical SMILES for 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is COc1cc(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3cccc(F)c23)c(F)c1.

What is the InChIKey of 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

The InChIKey is OIWZMZZJACXVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F10O/c1-39-11-9-16(30)21(17(31)10-11)20-13-6-3-2-5-12(13)18(14-7-4-8-15(29)19(14)20)22-24(32)26(34)23(28(36,37)38)27(35)25(22)33/h2-10H,1H3.

What are the key properties of 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 554.38 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-difluoro-4-methoxyphenyl)-1-fluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 87429050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).