4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine

C36H21FOS — CID 88923531

IUPAC4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
SMILESFc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Oc2ccccc2S3)c1
InChIInChI=1S/C36H21FOS/c37-25-19-23(18-24(20-25)26-12-7-15-35-36(26)38-33-13-5-6-14-34(33)39-35)22-16-17-31-29-10-2-1-8-27(29)28-9-3-4-11-30(28)32(31)21-22/h1-21H
InChIKeyLUUJLNWSZMWQSQ-UHFFFAOYSA-N
MW520.63 g/mol
LogP10.88
Rot. Bonds2

About 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine

4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine (PubChem CID 88923531) has the molecular formula C36H21FOS and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine.

Molecular Properties

Compound Name4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
PubChem CID88923531
Molecular FormulaC36H21FOS
Molecular Weight520.63 g/mol
Exact Mass520.13
IUPAC Name4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
SMILESFc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Oc2ccccc2S3)c1
InChIInChI=1S/C36H21FOS/c37-25-19-23(18-24(20-25)26-12-7-15-35-36(26)38-33-13-5-6-14-34(33)39-35)22-16-17-31-29-10-2-1-8-27(29)28-9-3-4-11-30(28)32(31)21-22/h1-21H
InChIKeyLUUJLNWSZMWQSQ-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 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
The IUPAC name of 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine (CID 88923531) is 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine.
What is the SMILES notation for 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
The canonical SMILES for 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine is Fc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Oc2ccccc2S3)c1.
What is the InChIKey of 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
The InChIKey is LUUJLNWSZMWQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FOS/c37-25-19-23(18-24(20-25)26-12-7-15-35-36(26)38-33-13-5-6-14-34(33)39-35)22-16-17-31-29-10-2-1-8-27(29)28-9-3-4-11-30(28)32(31)21-22/h1-21H.
What are the key properties of 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine?
4-(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 4-(3-fluoro-5-triphenylen-2-ylphenyl)phenoxathiine is sourced from PubChem (CID 88923531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).