2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline

C36H21FN2S — CID 90050055

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
SMILESFc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc4c3n2)cc1
InChIInChI=1S/C36H21FN2S/c37-27-18-14-24(15-19-27)32-21-17-26-13-12-25-16-20-31(38-34(25)35(26)39-32)23-10-8-22(9-11-23)28-5-3-6-30-29-4-1-2-7-33(29)40-36(28)30/h1-21H
InChIKeyMLEHMDGYFUHUTA-UHFFFAOYSA-N
MW532.64 g/mol
LogP10.29
Rot. Bonds3

About 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline

2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline (PubChem CID 90050055) has the molecular formula C36H21FN2S and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
PubChem CID90050055
Molecular FormulaC36H21FN2S
Molecular Weight532.64 g/mol
Exact Mass532.14
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
SMILESFc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc4c3n2)cc1
InChIInChI=1S/C36H21FN2S/c37-27-18-14-24(15-19-27)32-21-17-26-13-12-25-16-20-31(38-34(25)35(26)39-32)23-10-8-22(9-11-23)28-5-3-6-30-29-4-1-2-7-33(29)40-36(28)30/h1-21H
InChIKeyMLEHMDGYFUHUTA-UHFFFAOYSA-N
XLogP10.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 510.29
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-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline (CID 90050055) is 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline is Fc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline?
The InChIKey is MLEHMDGYFUHUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FN2S/c37-27-18-14-24(15-19-27)32-21-17-26-13-12-25-16-20-31(38-34(25)35(26)39-32)23-10-8-22(9-11-23)28-5-3-6-30-29-4-1-2-7-33(29)40-36(28)30/h1-21H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline?
2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline has a molecular weight of 532.64 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline is sourced from PubChem (CID 90050055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).