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

C28H15F7O2 — CID 87428478

IUPAC1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
SMILESCOc1ccc(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)ccc(F)c23)cc1
InChIInChI=1S/C28H15F7O2/c1-36-14-6-3-12(4-7-14)19-15-8-5-13(29)11-16(15)20(22-18(31)10-9-17(30)21(19)22)23-24(32)26(34)28(37-2)27(35)25(23)33/h3-11H,1-2H3
InChIKeyKDINVIAJIFCMIP-UHFFFAOYSA-N
MW516.41 g/mol
LogP8.32
Rot. Bonds4

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

1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene (PubChem CID 87428478) has the molecular formula C28H15F7O2 and a molecular weight of 516.41 g/mol. Its IUPAC name is 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene.

Molecular Properties

Compound Name1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
PubChem CID87428478
Molecular FormulaC28H15F7O2
Molecular Weight516.41 g/mol
Exact Mass516.10
IUPAC Name1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
SMILESCOc1ccc(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)ccc(F)c23)cc1
InChIInChI=1S/C28H15F7O2/c1-36-14-6-3-12(4-7-14)19-15-8-5-13(29)11-16(15)20(22-18(31)10-9-17(30)21(19)22)23-24(32)26(34)28(37-2)27(35)25(23)33/h3-11H,1-2H3
InChIKeyKDINVIAJIFCMIP-UHFFFAOYSA-N
XLogP8.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
The IUPAC name of 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene (CID 87428478) is 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene.
What is the SMILES notation for 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
The canonical SMILES for 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene is COc1ccc(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(OC)c(F)c3F)c3c(F)ccc(F)c23)cc1.
What is the InChIKey of 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
The InChIKey is KDINVIAJIFCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F7O2/c1-36-14-6-3-12(4-7-14)19-15-8-5-13(29)11-16(15)20(22-18(31)10-9-17(30)21(19)22)23-24(32)26(34)28(37-2)27(35)25(23)33/h3-11H,1-2H3.
What are the key properties of 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene?
1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene has a molecular weight of 516.41 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene is sourced from PubChem (CID 87428478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).