1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene

C26H6F12 — CID 87428689

IUPAC1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene
SMILESFc1c(F)c(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(F)c(F)c3F)c3c(F)ccc(F)c23)c(F)c1F
InChIInChI=1S/C26H6F12/c27-9-5-6-10(28)14-12(16-19(31)23(35)26(38)24(36)20(16)32)8-4-2-1-3-7(8)11(13(9)14)15-17(29)21(33)25(37)22(34)18(15)30/h1-6H
InChIKeyHCDTZAIYMWECLK-UHFFFAOYSA-N
MW546.31 g/mol
LogP9.00
Rot. Bonds2

About 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene

1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene (PubChem CID 87428689) has the molecular formula C26H6F12 and a molecular weight of 546.31 g/mol. Its IUPAC name is 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene.

Molecular Properties

Compound Name1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene
PubChem CID87428689
Molecular FormulaC26H6F12
Molecular Weight546.31 g/mol
Exact Mass546.03
IUPAC Name1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene
SMILESFc1c(F)c(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(F)c(F)c3F)c3c(F)ccc(F)c23)c(F)c1F
InChIInChI=1S/C26H6F12/c27-9-5-6-10(28)14-12(16-19(31)23(35)26(38)24(36)20(16)32)8-4-2-1-3-7(8)11(13(9)14)15-17(29)21(33)25(37)22(34)18(15)30/h1-6H
InChIKeyHCDTZAIYMWECLK-UHFFFAOYSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.31
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene?
The IUPAC name of 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene (CID 87428689) is 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene.
What is the SMILES notation for 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene?
The canonical SMILES for 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene is Fc1c(F)c(F)c(-c2c3ccccc3c(-c3c(F)c(F)c(F)c(F)c3F)c3c(F)ccc(F)c23)c(F)c1F.
What is the InChIKey of 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene?
The InChIKey is HCDTZAIYMWECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6F12/c27-9-5-6-10(28)14-12(16-19(31)23(35)26(38)24(36)20(16)32)8-4-2-1-3-7(8)11(13(9)14)15-17(29)21(33)25(37)22(34)18(15)30/h1-6H.
What are the key properties of 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene?
1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene has a molecular weight of 546.31 g/mol, XLogP of 9.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene is sourced from PubChem (CID 87428689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).