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

C28H12F10O — CID 87428650

IUPAC1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1ccc(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)ccc(F)c23)cc1
InChIInChI=1S/C28H12F10O/c1-39-13-5-2-11(3-6-13)18-14-7-4-12(29)10-15(14)19(21-17(31)9-8-16(30)20(18)21)22-24(32)26(34)23(28(36,37)38)27(35)25(22)33/h2-10H,1H3
InChIKeySWEQUJKPIYRASL-UHFFFAOYSA-N
MW554.38 g/mol
LogP9.33
Rot. Bonds3

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

1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (PubChem CID 87428650) has the molecular formula C28H12F10O and a molecular weight of 554.38 g/mol. Its IUPAC name is 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

Compound Name1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
PubChem CID87428650
Molecular FormulaC28H12F10O
Molecular Weight554.38 g/mol
Exact Mass554.07
IUPAC Name1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1ccc(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)ccc(F)c23)cc1
InChIInChI=1S/C28H12F10O/c1-39-13-5-2-11(3-6-13)18-14-7-4-12(29)10-15(14)19(21-17(31)9-8-16(30)20(18)21)22-24(32)26(34)23(28(36,37)38)27(35)25(22)33/h2-10H,1H3
InChIKeySWEQUJKPIYRASL-UHFFFAOYSA-N
XLogP9.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.38
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
1-Methoxyphenanthrene
CID 43547
Multicaulin
CID 467782
Cpgu 3OT
CID 20736014
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
AR-D38 2,7-Dimethoxyphenanthrene
CID 299494
2,8-Dimethylnaphtho[3,2,1-kl]xanthene
CID 5052385
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-((2-methylnaphthalen-1-yl)methyl)pentan-2-ol
CID 10127269
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(naphthalen-2-ylmethyl)pentan-2-ol
CID 10194607
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-((4-methylnaphthalen-1-yl)methyl)pentan-2-ol
CID 10216697
9-Methoxyanthracene
CID 16965
9,10-Di-p-anisylanthracene
CID 374567

Frequently Asked Questions

What is the IUPAC name of 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The IUPAC name of 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (CID 87428650) is 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.
What is the SMILES notation for 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The canonical SMILES for 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is COc1ccc(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(C(F)(F)F)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-(trifluoromethyl)phenyl]anthracene?
The InChIKey is SWEQUJKPIYRASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F10O/c1-39-13-5-2-11(3-6-13)18-14-7-4-12(29)10-15(14)19(21-17(31)9-8-16(30)20(18)21)22-24(32)26(34)23(28(36,37)38)27(35)25(22)33/h2-10H,1H3.
What are the key properties of 1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 554.38 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 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-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 87428650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).