2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine

C36H21FOS — CID 88923786

IUPAC2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
SMILESFc1cc(-c2ccc3c(c2)Sc2ccccc2O3)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C36H21FOS/c37-26-18-24(17-25(19-26)23-14-16-34-36(21-23)39-35-12-6-5-11-33(35)38-34)22-13-15-31-29-9-2-1-7-27(29)28-8-3-4-10-30(28)32(31)20-22/h1-21H
InChIKeyBHGCFOBOBQWQAG-UHFFFAOYSA-N
MW520.63 g/mol
LogP10.88
Rot. Bonds2

About 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine

2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine (PubChem CID 88923786) has the molecular formula C36H21FOS and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine.

Molecular Properties

Compound Name2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
PubChem CID88923786
Molecular FormulaC36H21FOS
Molecular Weight520.63 g/mol
Exact Mass520.13
IUPAC Name2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
SMILESFc1cc(-c2ccc3c(c2)Sc2ccccc2O3)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C36H21FOS/c37-26-18-24(17-25(19-26)23-14-16-34-36(21-23)39-35-12-6-5-11-33(35)38-34)22-13-15-31-29-9-2-1-7-27(29)28-8-3-4-10-30(28)32(31)20-22/h1-21H
InChIKeyBHGCFOBOBQWQAG-UHFFFAOYSA-N
XLogP10.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
The IUPAC name of 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine (CID 88923786) is 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine.
What is the SMILES notation for 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
The canonical SMILES for 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine is Fc1cc(-c2ccc3c(c2)Sc2ccccc2O3)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
The InChIKey is BHGCFOBOBQWQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FOS/c37-26-18-24(17-25(19-26)23-14-16-34-36(21-23)39-35-12-6-5-11-33(35)38-34)22-13-15-31-29-9-2-1-7-27(29)28-8-3-4-10-30(28)32(31)20-22/h1-21H.
What are the key properties of 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine has a molecular weight of 520.63 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine is sourced from PubChem (CID 88923786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).