9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene

C28H13F9O2 — CID 87457206

IUPAC9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene
SMILESCOc1cc(F)c(-c2c3ccc(F)cc3c(-c3c(F)cc(OC)cc3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1
InChIInChI=1S/C28H13F9O2/c1-38-11-6-15(30)21(16(31)7-11)19-13-4-3-10(29)5-14(13)20(22-17(32)8-12(39-2)9-18(22)33)24-23(19)25(34)27(36)28(37)26(24)35/h3-9H,1-2H3
InChIKeyULVBIIBZQHNJLS-UHFFFAOYSA-N
MW552.39 g/mol
LogP8.60
Rot. Bonds4

About 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene

9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene (PubChem CID 87457206) has the molecular formula C28H13F9O2 and a molecular weight of 552.39 g/mol. Its IUPAC name is 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene.

Molecular Properties

Compound Name9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene
PubChem CID87457206
Molecular FormulaC28H13F9O2
Molecular Weight552.39 g/mol
Exact Mass552.08
IUPAC Name9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene
SMILESCOc1cc(F)c(-c2c3ccc(F)cc3c(-c3c(F)cc(OC)cc3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1
InChIInChI=1S/C28H13F9O2/c1-38-11-6-15(30)21(16(31)7-11)19-13-4-3-10(29)5-14(13)20(22-17(32)8-12(39-2)9-18(22)33)24-23(19)25(34)27(36)28(37)26(24)35/h3-9H,1-2H3
InChIKeyULVBIIBZQHNJLS-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 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene?
The IUPAC name of 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene (CID 87457206) is 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene.
What is the SMILES notation for 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene?
The canonical SMILES for 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene is COc1cc(F)c(-c2c3ccc(F)cc3c(-c3c(F)cc(OC)cc3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1.
What is the InChIKey of 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene?
The InChIKey is ULVBIIBZQHNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F9O2/c1-38-11-6-15(30)21(16(31)7-11)19-13-4-3-10(29)5-14(13)20(22-17(32)8-12(39-2)9-18(22)33)24-23(19)25(34)27(36)28(37)26(24)35/h3-9H,1-2H3.
What are the key properties of 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene?
9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene 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 9,10-bis(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoroanthracene is sourced from PubChem (CID 87457206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).