2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine

C35H20FNS2 — CID 88923626

IUPAC2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine
SMILESFc1ccc2c3ccccc3c3cc(-c4ccc(-c5cccc6c5Sc5ccccc5S6)cn4)ccc3c2c1
InChIInChI=1S/C35H20FNS2/c36-23-14-16-27-25-6-1-2-7-26(25)29-18-21(12-15-28(29)30(27)19-23)31-17-13-22(20-37-31)24-8-5-11-34-35(24)39-33-10-4-3-9-32(33)38-34/h1-20H
InChIKeyLAWLLWSZVIHZNH-UHFFFAOYSA-N
MW537.68 g/mol
LogP10.63
Rot. Bonds2

About 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine

2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine (PubChem CID 88923626) has the molecular formula C35H20FNS2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine.

Molecular Properties

Compound Name2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine
PubChem CID88923626
Molecular FormulaC35H20FNS2
Molecular Weight537.68 g/mol
Exact Mass537.10
IUPAC Name2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine
SMILESFc1ccc2c3ccccc3c3cc(-c4ccc(-c5cccc6c5Sc5ccccc5S6)cn4)ccc3c2c1
InChIInChI=1S/C35H20FNS2/c36-23-14-16-27-25-6-1-2-7-26(25)29-18-21(12-15-28(29)30(27)19-23)31-17-13-22(20-37-31)24-8-5-11-34-35(24)39-33-10-4-3-9-32(33)38-34/h1-20H
InChIKeyLAWLLWSZVIHZNH-UHFFFAOYSA-N
XLogP10.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 510.63
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-thianthren-1-ylpyridine?
The IUPAC name of 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine (CID 88923626) is 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine.
What is the SMILES notation for 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine?
The canonical SMILES for 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine is Fc1ccc2c3ccccc3c3cc(-c4ccc(-c5cccc6c5Sc5ccccc5S6)cn4)ccc3c2c1.
What is the InChIKey of 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine?
The InChIKey is LAWLLWSZVIHZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20FNS2/c36-23-14-16-27-25-6-1-2-7-26(25)29-18-21(12-15-28(29)30(27)19-23)31-17-13-22(20-37-31)24-8-5-11-34-35(24)39-33-10-4-3-9-32(33)38-34/h1-20H.
What are the key properties of 2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine?
2-(6-fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine has a molecular weight of 537.68 g/mol, XLogP of 10.63, 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-thianthren-1-ylpyridine is sourced from PubChem (CID 88923626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).