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

C27H12F8O — CID 87426010

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

10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene (PubChem CID 87426010) has the molecular formula C27H12F8O and a molecular weight of 504.38 g/mol. Its IUPAC name is 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene.

Molecular Properties

• Compound Name: 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene
• PubChem CID: 87426010
• Molecular Formula: C27H12F8O
• Molecular Weight: 504.38 g/mol
• Exact Mass: 504.08
• IUPAC Name: 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene
• SMILES: COc1cc(F)c(-c2c3cc(F)c(F)cc3c(-c3cc(F)c(F)c(F)c3)c3c(F)cccc23)c(F)c1
• InChI: InChI=1S/C27H12F8O/c1-36-12-7-19(31)26(20(32)8-12)24-13-3-2-4-16(28)25(13)23(11-5-21(33)27(35)22(34)6-11)14-9-17(29)18(30)10-15(14)24/h2-10H,1H3
• InChIKey: SQDLXYHLVOYWBJ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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-(3,4,5-trifluorophenyl)anthracene?

The IUPAC name of 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene (CID 87426010) is 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene.

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

The canonical SMILES for 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene is COc1cc(F)c(-c2c3cc(F)c(F)cc3c(-c3cc(F)c(F)c(F)c3)c3c(F)cccc23)c(F)c1.

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

The InChIKey is SQDLXYHLVOYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F8O/c1-36-12-7-19(31)26(20(32)8-12)24-13-3-2-4-16(28)25(13)23(11-5-21(33)27(35)22(34)6-11)14-9-17(29)18(30)10-15(14)24/h2-10H,1H3.

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

10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene has a molecular weight of 504.38 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-difluoro-4-methoxyphenyl)-1,6,7-trifluoro-9-(3,4,5-trifluorophenyl)anthracene is sourced from PubChem (CID 87426010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).