9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene

C27H11F9O — CID 87426004

About 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene

9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene (PubChem CID 87426004) has the molecular formula C27H11F9O and a molecular weight of 522.37 g/mol. Its IUPAC name is 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene.

Molecular Properties

• Compound Name: 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene
• PubChem CID: 87426004
• Molecular Formula: C27H11F9O
• Molecular Weight: 522.37 g/mol
• Exact Mass: 522.07
• IUPAC Name: 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene
• SMILES: COc1cc(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(F)c(F)cc23)c(F)c1
• InChI: InChI=1S/C27H11F9O/c1-37-10-6-17(30)21(18(31)7-10)19-11-4-2-3-5-12(11)20(14-9-16(29)15(28)8-13(14)19)22-23(32)25(34)27(36)26(35)24(22)33/h2-9H,1H3
• InChIKey: IFUFOCTXUYFWCM-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.37
LogP ≤ 5	8.59
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': 'halogenated_ring_2', '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)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene?

The IUPAC name of 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene (CID 87426004) is 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene.

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

The canonical SMILES for 9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene is COc1cc(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(F)c(F)cc23)c(F)c1.

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

The InChIKey is IFUFOCTXUYFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H11F9O/c1-37-10-6-17(30)21(18(31)7-10)19-11-4-2-3-5-12(11)20(14-9-16(29)15(28)8-13(14)19)22-23(32)25(34)27(36)26(35)24(22)33/h2-9H,1H3.

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

9-(2,6-difluoro-4-methoxyphenyl)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene has a molecular weight of 522.37 g/mol, XLogP of 8.59, 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)-2,3-difluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene is sourced from PubChem (CID 87426004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).