9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene

C64H76F2O2 — CID 58795169

IUPAC9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene
SMILESCCCCCCCCCCOc1c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3)cc2c(OCCCCCCCCCC)c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3)cc12
InChIInChI=1S/C64H76F2O2/c1-5-9-11-13-15-17-19-21-41-67-63-57-39-35-52(54-34-38-56(62(66)46-54)50-31-27-48(24-8-4)28-32-50)44-60(57)64(68-42-22-20-18-16-14-12-10-6-2)58-40-36-51(43-59(58)63)53-33-37-55(61(65)45-53)49-29-25-47(23-7-3)26-30-49/h25-40,43-46H,5-24,41-42H2,1-4H3
InChIKeyLFKFAGMTOCWLHT-UHFFFAOYSA-N
MW915.31 g/mol
LogP19.88
Rot. Bonds28

About 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene

9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene (PubChem CID 58795169) has the molecular formula C64H76F2O2 and a molecular weight of 915.31 g/mol. Its IUPAC name is 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene.

Molecular Properties

Compound Name9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene
PubChem CID58795169
Molecular FormulaC64H76F2O2
Molecular Weight915.31 g/mol
Exact Mass914.58
IUPAC Name9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene
SMILESCCCCCCCCCCOc1c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3)cc2c(OCCCCCCCCCC)c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3)cc12
InChIInChI=1S/C64H76F2O2/c1-5-9-11-13-15-17-19-21-41-67-63-57-39-35-52(54-34-38-56(62(66)46-54)50-31-27-48(24-8-4)28-32-50)44-60(57)64(68-42-22-20-18-16-14-12-10-6-2)58-40-36-51(43-59(58)63)53-33-37-55(61(65)45-53)49-29-25-47(23-7-3)26-30-49/h25-40,43-46H,5-24,41-42H2,1-4H3
InChIKeyLFKFAGMTOCWLHT-UHFFFAOYSA-N
XLogP19.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.31
LogP ≤ 519.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene?
The IUPAC name of 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene (CID 58795169) is 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene.
What is the SMILES notation for 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene?
The canonical SMILES for 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene is CCCCCCCCCCOc1c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3)cc2c(OCCCCCCCCCC)c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3)cc12.
What is the InChIKey of 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene?
The InChIKey is LFKFAGMTOCWLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76F2O2/c1-5-9-11-13-15-17-19-21-41-67-63-57-39-35-52(54-34-38-56(62(66)46-54)50-31-27-48(24-8-4)28-32-50)44-60(57)64(68-42-22-20-18-16-14-12-10-6-2)58-40-36-51(43-59(58)63)53-33-37-55(61(65)45-53)49-29-25-47(23-7-3)26-30-49/h25-40,43-46H,5-24,41-42H2,1-4H3.
What are the key properties of 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene?
9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene has a molecular weight of 915.31 g/mol, XLogP of 19.88, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene is sourced from PubChem (CID 58795169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).