1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene

C27H12F8O — CID 87428610

IUPAC1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene
SMILESCOc1c(F)c(F)c(-c2c3ccccc3c(-c3cc(F)c(F)c(F)c3)c3cccc(F)c23)c(F)c1F
InChIInChI=1S/C27H12F8O/c1-36-27-25(34)23(32)21(24(33)26(27)35)20-13-6-3-2-5-12(13)18(14-7-4-8-15(28)19(14)20)11-9-16(29)22(31)17(30)10-11/h2-10H,1H3
InChIKeyKSZYPRAMXZUIDQ-UHFFFAOYSA-N
MW504.38 g/mol
LogP8.45
Rot. Bonds3

About 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene

1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene (PubChem CID 87428610) has the molecular formula C27H12F8O and a molecular weight of 504.38 g/mol. Its IUPAC name is 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene.

Molecular Properties

Compound Name1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene
PubChem CID87428610
Molecular FormulaC27H12F8O
Molecular Weight504.38 g/mol
Exact Mass504.08
IUPAC Name1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene
SMILESCOc1c(F)c(F)c(-c2c3ccccc3c(-c3cc(F)c(F)c(F)c3)c3cccc(F)c23)c(F)c1F
InChIInChI=1S/C27H12F8O/c1-36-27-25(34)23(32)21(24(33)26(27)35)20-13-6-3-2-5-12(13)18(14-7-4-8-15(28)19(14)20)11-9-16(29)22(31)17(30)10-11/h2-10H,1H3
InChIKeyKSZYPRAMXZUIDQ-UHFFFAOYSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene?
The IUPAC name of 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene (CID 87428610) is 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene.
What is the SMILES notation for 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene?
The canonical SMILES for 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene is COc1c(F)c(F)c(-c2c3ccccc3c(-c3cc(F)c(F)c(F)c3)c3cccc(F)c23)c(F)c1F.
What is the InChIKey of 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene?
The InChIKey is KSZYPRAMXZUIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F8O/c1-36-27-25(34)23(32)21(24(33)26(27)35)20-13-6-3-2-5-12(13)18(14-7-4-8-15(28)19(14)20)11-9-16(29)22(31)17(30)10-11/h2-10H,1H3.
What are the key properties of 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene?
1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(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 1-fluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(3,4,5-trifluorophenyl)anthracene is sourced from PubChem (CID 87428610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).