2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine

C35H20FNOS — CID 88923727

IUPAC2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine
SMILESFc1ccc2c3ccccc3c3cc(-c4cccc(-c5cccc6c5Oc5ccccc5S6)n4)ccc3c2c1
InChIInChI=1S/C35H20FNOS/c36-22-16-18-25-23-7-1-2-8-24(23)28-19-21(15-17-26(28)29(25)20-22)30-10-6-11-31(37-30)27-9-5-14-34-35(27)38-32-12-3-4-13-33(32)39-34/h1-20H
InChIKeyZJFJGBRUTNGGMI-UHFFFAOYSA-N
MW521.62 g/mol
LogP10.27
Rot. Bonds2

About 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine

2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine (PubChem CID 88923727) has the molecular formula C35H20FNOS and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine.

Molecular Properties

Compound Name2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine
PubChem CID88923727
Molecular FormulaC35H20FNOS
Molecular Weight521.62 g/mol
Exact Mass521.12
IUPAC Name2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine
SMILESFc1ccc2c3ccccc3c3cc(-c4cccc(-c5cccc6c5Oc5ccccc5S6)n4)ccc3c2c1
InChIInChI=1S/C35H20FNOS/c36-22-16-18-25-23-7-1-2-8-24(23)28-19-21(15-17-26(28)29(25)20-22)30-10-6-11-31(37-30)27-9-5-14-34-35(27)38-32-12-3-4-13-33(32)39-34/h1-20H
InChIKeyZJFJGBRUTNGGMI-UHFFFAOYSA-N
XLogP10.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine?
The IUPAC name of 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine (CID 88923727) is 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine.
What is the SMILES notation for 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine?
The canonical SMILES for 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine is Fc1ccc2c3ccccc3c3cc(-c4cccc(-c5cccc6c5Oc5ccccc5S6)n4)ccc3c2c1.
What is the InChIKey of 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine?
The InChIKey is ZJFJGBRUTNGGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20FNOS/c36-22-16-18-25-23-7-1-2-8-24(23)28-19-21(15-17-26(28)29(25)20-22)30-10-6-11-31(37-30)27-9-5-14-34-35(27)38-32-12-3-4-13-33(32)39-34/h1-20H.
What are the key properties of 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine?
2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine has a molecular weight of 521.62 g/mol, XLogP of 10.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorotriphenylen-2-yl)-6-phenoxathiin-4-ylpyridine is sourced from PubChem (CID 88923727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).