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

C36H21FOS — CID 88923487

IUPAC2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine
SMILESFc1ccc2c3ccccc3c3cc(-c4cccc(-c5ccc6c(c5)Sc5ccccc5O6)c4)ccc3c2c1
InChIInChI=1S/C36H21FOS/c37-26-14-16-29-27-8-1-2-9-28(27)31-19-24(12-15-30(31)32(29)21-26)22-6-5-7-23(18-22)25-13-17-34-36(20-25)39-35-11-4-3-10-33(35)38-34/h1-21H
InChIKeyDJWWWPDANJNZNI-UHFFFAOYSA-N
MW520.63 g/mol
LogP10.88
Rot. Bonds2

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

2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine (PubChem CID 88923487) has the molecular formula C36H21FOS and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine.

Molecular Properties

Compound Name2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine
PubChem CID88923487
Molecular FormulaC36H21FOS
Molecular Weight520.63 g/mol
Exact Mass520.13
IUPAC Name2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine
SMILESFc1ccc2c3ccccc3c3cc(-c4cccc(-c5ccc6c(c5)Sc5ccccc5O6)c4)ccc3c2c1
InChIInChI=1S/C36H21FOS/c37-26-14-16-29-27-8-1-2-9-28(27)31-19-24(12-15-30(31)32(29)21-26)22-6-5-7-23(18-22)25-13-17-34-36(20-25)39-35-11-4-3-10-33(35)38-34/h1-21H
InChIKeyDJWWWPDANJNZNI-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 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
The IUPAC name of 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine (CID 88923487) is 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine.
What is the SMILES notation for 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
The canonical SMILES for 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine is Fc1ccc2c3ccccc3c3cc(-c4cccc(-c5ccc6c(c5)Sc5ccccc5O6)c4)ccc3c2c1.
What is the InChIKey of 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
The InChIKey is DJWWWPDANJNZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FOS/c37-26-14-16-29-27-8-1-2-9-28(27)31-19-24(12-15-30(31)32(29)21-26)22-6-5-7-23(18-22)25-13-17-34-36(20-25)39-35-11-4-3-10-33(35)38-34/h1-21H.
What are the key properties of 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine?
2-[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 2-[3-(6-fluorotriphenylen-2-yl)phenyl]phenoxathiine is sourced from PubChem (CID 88923487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).