2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine

C35H20FNOS — CID 88923797

IUPAC2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine
SMILESFc1ccc2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)Sc5ccccc5O6)cn4)ccc3c2c1
InChIInChI=1S/C35H20FNOS/c36-24-12-14-27-25-5-1-2-6-26(25)29-17-22(9-13-28(29)30(27)19-24)31-15-10-23(20-37-31)21-11-16-33-35(18-21)39-34-8-4-3-7-32(34)38-33/h1-20H
InChIKeyYTGLKSHDQGKUIM-UHFFFAOYSA-N
MW521.62 g/mol
LogP10.27
Rot. Bonds2

About 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine

2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine (PubChem CID 88923797) has the molecular formula C35H20FNOS and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine.

Molecular Properties

Compound Name2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine
PubChem CID88923797
Molecular FormulaC35H20FNOS
Molecular Weight521.62 g/mol
Exact Mass521.12
IUPAC Name2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine
SMILESFc1ccc2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)Sc5ccccc5O6)cn4)ccc3c2c1
InChIInChI=1S/C35H20FNOS/c36-24-12-14-27-25-5-1-2-6-26(25)29-17-22(9-13-28(29)30(27)19-24)31-15-10-23(20-37-31)21-11-16-33-35(18-21)39-34-8-4-3-7-32(34)38-33/h1-20H
InChIKeyYTGLKSHDQGKUIM-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)-5-phenoxathiin-2-ylpyridine?
The IUPAC name of 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine (CID 88923797) is 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine.
What is the SMILES notation for 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine?
The canonical SMILES for 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine is Fc1ccc2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)Sc5ccccc5O6)cn4)ccc3c2c1.
What is the InChIKey of 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine?
The InChIKey is YTGLKSHDQGKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20FNOS/c36-24-12-14-27-25-5-1-2-6-26(25)29-17-22(9-13-28(29)30(27)19-24)31-15-10-23(20-37-31)21-11-16-33-35(18-21)39-34-8-4-3-7-32(34)38-33/h1-20H.
What are the key properties of 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine?
2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-2-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)-5-phenoxathiin-2-ylpyridine is sourced from PubChem (CID 88923797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).