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

C28H8F14O — CID 87425822

IUPAC9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1cc(F)c(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1
InChIInChI=1S/C28H8F14O/c1-43-8-5-11(30)15(12(31)6-8)13-9-3-2-7(29)4-10(9)14(17-16(13)20(32)26(38)27(39)21(17)33)18-22(34)24(36)19(28(40,41)42)25(37)23(18)35/h2-6H,1H3
InChIKeyRKECUCCIBQQBTG-UHFFFAOYSA-N
MW626.34 g/mol
LogP9.88
Rot. Bonds3

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

9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (PubChem CID 87425822) has the molecular formula C28H8F14O and a molecular weight of 626.34 g/mol. Its IUPAC name is 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

Compound Name9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
PubChem CID87425822
Molecular FormulaC28H8F14O
Molecular Weight626.34 g/mol
Exact Mass626.04
IUPAC Name9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1cc(F)c(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1
InChIInChI=1S/C28H8F14O/c1-43-8-5-11(30)15(12(31)6-8)13-9-3-2-7(29)4-10(9)14(17-16(13)20(32)26(38)27(39)21(17)33)18-22(34)24(36)19(28(40,41)42)25(37)23(18)35/h2-6H,1H3
InChIKeyRKECUCCIBQQBTG-UHFFFAOYSA-N
XLogP9.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.34
LogP ≤ 59.88
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 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The IUPAC name of 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (CID 87425822) is 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.
What is the SMILES notation for 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The canonical SMILES for 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is COc1cc(F)c(-c2c3ccc(F)cc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1.
What is the InChIKey of 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The InChIKey is RKECUCCIBQQBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F14O/c1-43-8-5-11(30)15(12(31)6-8)13-9-3-2-7(29)4-10(9)14(17-16(13)20(32)26(38)27(39)21(17)33)18-22(34)24(36)19(28(40,41)42)25(37)23(18)35/h2-6H,1H3.
What are the key properties of 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 626.34 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 87425822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).