10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene

C28H13F9O2 — CID 87457916

About 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene

10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene (PubChem CID 87457916) has the molecular formula C28H13F9O2 and a molecular weight of 552.39 g/mol. Its IUPAC name is 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene.

Molecular Properties

• Compound Name: 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
• PubChem CID: 87457916
• Molecular Formula: C28H13F9O2
• Molecular Weight: 552.39 g/mol
• Exact Mass: 552.08
• IUPAC Name: 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
• SMILES: COc1cc(F)c(-c2c3cc(F)c(F)cc3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)cccc23)c(F)c1
• InChI: InChI=1S/C28H13F9O2/c1-38-10-6-17(32)22(18(33)7-10)19-11-4-3-5-14(29)20(11)21(13-9-16(31)15(30)8-12(13)19)23-24(34)26(36)28(39-2)27(37)25(23)35/h3-9H,1-2H3
• InChIKey: DHHXIVUSZNFTLD-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?

The IUPAC name of 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene (CID 87457916) is 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene.

What is the SMILES notation for 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?

The canonical SMILES for 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene is COc1cc(F)c(-c2c3cc(F)c(F)cc3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)cccc23)c(F)c1.

What is the InChIKey of 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?

The InChIKey is DHHXIVUSZNFTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F9O2/c1-38-10-6-17(32)22(18(33)7-10)19-11-4-3-5-14(29)20(11)21(13-9-16(31)15(30)8-12(13)19)23-24(34)26(36)28(39-2)27(37)25(23)35/h3-9H,1-2H3.

What are the key properties of 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?

10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene has a molecular weight of 552.39 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene is sourced from PubChem (CID 87457916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).