4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine

C36H21FOS — CID 88923705

IUPAC4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine
SMILESFc1ccc2c3ccccc3c3cc(-c4cccc(-c5cccc6c5Oc5ccccc5S6)c4)ccc3c2c1
InChIInChI=1S/C36H21FOS/c37-25-16-18-29-27-9-1-2-10-28(27)31-20-23(15-17-30(31)32(29)21-25)22-7-5-8-24(19-22)26-11-6-14-35-36(26)38-33-12-3-4-13-34(33)39-35/h1-21H
InChIKeyJEPCWRBHOQHZJG-UHFFFAOYSA-N
MW520.63 g/mol
LogP10.88
Rot. Bonds2

About 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine

4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine (PubChem CID 88923705) has the molecular formula C36H21FOS and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine.

Molecular Properties

Compound Name4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine
PubChem CID88923705
Molecular FormulaC36H21FOS
Molecular Weight520.63 g/mol
Exact Mass520.13
IUPAC Name4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine
SMILESFc1ccc2c3ccccc3c3cc(-c4cccc(-c5cccc6c5Oc5ccccc5S6)c4)ccc3c2c1
InChIInChI=1S/C36H21FOS/c37-25-16-18-29-27-9-1-2-10-28(27)31-20-23(15-17-30(31)32(29)21-25)22-7-5-8-24(19-22)26-11-6-14-35-36(26)38-33-12-3-4-13-34(33)39-35/h1-21H
InChIKeyJEPCWRBHOQHZJG-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-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
The IUPAC name of 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine (CID 88923705) is 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine.
What is the SMILES notation for 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
The canonical SMILES for 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine is Fc1ccc2c3ccccc3c3cc(-c4cccc(-c5cccc6c5Oc5ccccc5S6)c4)ccc3c2c1.
What is the InChIKey of 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
The InChIKey is JEPCWRBHOQHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FOS/c37-25-16-18-29-27-9-1-2-10-28(27)31-20-23(15-17-30(31)32(29)21-25)22-7-5-8-24(19-22)26-11-6-14-35-36(26)38-33-12-3-4-13-34(33)39-35/h1-21H.
What are the key properties of 4-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
4-[3-(6-fluorotriphenylen-2-yl)phenyl]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-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine is sourced from PubChem (CID 88923705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).