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

C28H9F13O — CID 87457317

IUPAC1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1c(F)c(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)ccc(F)c23)c(F)c1F
InChIInChI=1S/C28H9F13O/c1-42-27-25(37)21(33)17(22(34)26(27)38)13-9-5-3-2-4-8(9)12(14-10(29)6-7-11(30)15(13)14)16-19(31)23(35)18(28(39,40)41)24(36)20(16)32/h2-7H,1H3
InChIKeyMWTUTQAYQGRPDJ-UHFFFAOYSA-N
MW608.35 g/mol
LogP9.75
Rot. Bonds3

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

1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (PubChem CID 87457317) has the molecular formula C28H9F13O and a molecular weight of 608.35 g/mol. Its IUPAC name is 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

Compound Name1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
PubChem CID87457317
Molecular FormulaC28H9F13O
Molecular Weight608.35 g/mol
Exact Mass608.04
IUPAC Name1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1c(F)c(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)ccc(F)c23)c(F)c1F
InChIInChI=1S/C28H9F13O/c1-42-27-25(37)21(33)17(22(34)26(27)38)13-9-5-3-2-4-8(9)12(14-10(29)6-7-11(30)15(13)14)16-19(31)23(35)18(28(39,40)41)24(36)20(16)32/h2-7H,1H3
InChIKeyMWTUTQAYQGRPDJ-UHFFFAOYSA-N
XLogP9.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.35
LogP ≤ 59.75
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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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The IUPAC name of 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (CID 87457317) is 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.
What is the SMILES notation for 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The canonical SMILES for 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is COc1c(F)c(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)ccc(F)c23)c(F)c1F.
What is the InChIKey of 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The InChIKey is MWTUTQAYQGRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H9F13O/c1-42-27-25(37)21(33)17(22(34)26(27)38)13-9-5-3-2-4-8(9)12(14-10(29)6-7-11(30)15(13)14)16-19(31)23(35)18(28(39,40)41)24(36)20(16)32/h2-7H,1H3.
What are the key properties of 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 608.35 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 87457317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).