9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene

C27H13F7O — CID 87457374

IUPAC9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene
SMILESCOc1cc(F)c(-c2c3ccc(F)cc3c(-c3ccc(F)c(F)c3)c3c(F)ccc(F)c23)c(F)c1
InChIInChI=1S/C27H13F7O/c1-35-14-10-21(33)25(22(34)11-14)24-15-4-3-13(28)9-16(15)23(12-2-5-17(29)20(32)8-12)26-18(30)6-7-19(31)27(24)26/h2-11H,1H3
InChIKeyATBUEGKQWTYDJG-UHFFFAOYSA-N
MW486.39 g/mol
LogP8.31
Rot. Bonds3

About 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene

9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene (PubChem CID 87457374) has the molecular formula C27H13F7O and a molecular weight of 486.39 g/mol. Its IUPAC name is 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene.

Molecular Properties

Compound Name9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene
PubChem CID87457374
Molecular FormulaC27H13F7O
Molecular Weight486.39 g/mol
Exact Mass486.09
IUPAC Name9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene
SMILESCOc1cc(F)c(-c2c3ccc(F)cc3c(-c3ccc(F)c(F)c3)c3c(F)ccc(F)c23)c(F)c1
InChIInChI=1S/C27H13F7O/c1-35-14-10-21(33)25(22(34)11-14)24-15-4-3-13(28)9-16(15)23(12-2-5-17(29)20(32)8-12)26-18(30)6-7-19(31)27(24)26/h2-11H,1H3
InChIKeyATBUEGKQWTYDJG-UHFFFAOYSA-N
XLogP8.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene?
The IUPAC name of 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene (CID 87457374) is 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene.
What is the SMILES notation for 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene?
The canonical SMILES for 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene is COc1cc(F)c(-c2c3ccc(F)cc3c(-c3ccc(F)c(F)c3)c3c(F)ccc(F)c23)c(F)c1.
What is the InChIKey of 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene?
The InChIKey is ATBUEGKQWTYDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F7O/c1-35-14-10-21(33)25(22(34)11-14)24-15-4-3-13(28)9-16(15)23(12-2-5-17(29)20(32)8-12)26-18(30)6-7-19(31)27(24)26/h2-11H,1H3.
What are the key properties of 9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene?
9-(2,6-difluoro-4-methoxyphenyl)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene has a molecular weight of 486.39 g/mol, XLogP of 8.31, 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)-10-(3,4-difluorophenyl)-1,4,6-trifluoroanthracene is sourced from PubChem (CID 87457374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).