2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine

C34H19FN2OS — CID 88923713

IUPAC2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine
SMILESFc1ccc2c3ccccc3c3cc(-c4ncc(-c5cccc6c5Oc5ccccc5S6)cn4)ccc3c2c1
InChIInChI=1S/C34H19FN2OS/c35-22-13-15-26-24-6-1-2-7-25(24)28-16-20(12-14-27(28)29(26)17-22)34-36-18-21(19-37-34)23-8-5-11-32-33(23)38-30-9-3-4-10-31(30)39-32/h1-19H
InChIKeyXCAMSUCFBVLIQK-UHFFFAOYSA-N
MW522.60 g/mol
LogP9.67
Rot. Bonds2

About 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine

2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine (PubChem CID 88923713) has the molecular formula C34H19FN2OS and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine.

Molecular Properties

Compound Name2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine
PubChem CID88923713
Molecular FormulaC34H19FN2OS
Molecular Weight522.60 g/mol
Exact Mass522.12
IUPAC Name2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine
SMILESFc1ccc2c3ccccc3c3cc(-c4ncc(-c5cccc6c5Oc5ccccc5S6)cn4)ccc3c2c1
InChIInChI=1S/C34H19FN2OS/c35-22-13-15-26-24-6-1-2-7-25(24)28-16-20(12-14-27(28)29(26)17-22)34-36-18-21(19-37-34)23-8-5-11-32-33(23)38-30-9-3-4-10-31(30)39-32/h1-19H
InChIKeyXCAMSUCFBVLIQK-UHFFFAOYSA-N
XLogP9.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-ylpyrimidine?
The IUPAC name of 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine (CID 88923713) is 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine.
What is the SMILES notation for 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine?
The canonical SMILES for 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine is Fc1ccc2c3ccccc3c3cc(-c4ncc(-c5cccc6c5Oc5ccccc5S6)cn4)ccc3c2c1.
What is the InChIKey of 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine?
The InChIKey is XCAMSUCFBVLIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19FN2OS/c35-22-13-15-26-24-6-1-2-7-25(24)28-16-20(12-14-27(28)29(26)17-22)34-36-18-21(19-37-34)23-8-5-11-32-33(23)38-30-9-3-4-10-31(30)39-32/h1-19H.
What are the key properties of 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine?
2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine has a molecular weight of 522.60 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyrimidine is sourced from PubChem (CID 88923713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).