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

C28H13F9O2 — CID 87428594

IUPAC1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
SMILESCOc1ccc(-c2c3cccc(F)c3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)cc1
InChIInChI=1S/C28H13F9O2/c1-38-11-8-6-10(7-9-11)14-12-4-3-5-13(29)15(12)16(18-17(14)20(30)24(34)25(35)21(18)31)19-22(32)26(36)28(39-2)27(37)23(19)33/h3-9H,1-2H3
InChIKeyWXIXZQAYRBJQPQ-UHFFFAOYSA-N
MW552.39 g/mol
LogP8.60
Rot. Bonds4

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

1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene (PubChem CID 87428594) has the molecular formula C28H13F9O2 and a molecular weight of 552.39 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
PubChem CID87428594
Molecular FormulaC28H13F9O2
Molecular Weight552.39 g/mol
Exact Mass552.08
IUPAC Name1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
SMILESCOc1ccc(-c2c3cccc(F)c3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)cc1
InChIInChI=1S/C28H13F9O2/c1-38-11-8-6-10(7-9-11)14-12-4-3-5-13(29)15(12)16(18-17(14)20(30)24(34)25(35)21(18)31)19-22(32)26(36)28(39-2)27(37)23(19)33/h3-9H,1-2H3
InChIKeyWXIXZQAYRBJQPQ-UHFFFAOYSA-N
XLogP8.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.39
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
The IUPAC name of 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene (CID 87428594) is 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene is COc1ccc(-c2c3cccc(F)c3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
The InChIKey is WXIXZQAYRBJQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F9O2/c1-38-11-8-6-10(7-9-11)14-12-4-3-5-13(29)15(12)16(18-17(14)20(30)24(34)25(35)21(18)31)19-22(32)26(36)28(39-2)27(37)23(19)33/h3-9H,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(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 1,2,3,4,5-pentafluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene is sourced from PubChem (CID 87428594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).