8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine

C56H34F3NOS — CID 155483566

About 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine

8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine (PubChem CID 155483566) has the molecular formula C56H34F3NOS and a molecular weight of 825.96 g/mol. Its IUPAC name is 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine
• PubChem CID: 155483566
• Molecular Formula: C56H34F3NOS
• Molecular Weight: 825.96 g/mol
• Exact Mass: 825.23
• IUPAC Name: 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine
• SMILES: Fc1ccc(N(c2ccc(F)cc2)c2cc3oc4ccc(F)cc4c3cc2C(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1
• InChI: InChI=1S/C56H34F3NOS/c57-36-19-24-39(25-20-36)60(40-26-21-37(58)22-27-40)50-33-52-44(43-31-38(59)23-29-51(43)61-52)32-45(50)55(34-10-2-1-3-11-34)35-18-28-42-41-12-4-5-13-46(41)56(49(42)30-35)47-14-6-8-16-53(47)62-54-17-9-7-15-48(54)56/h1-33,55H
• InChIKey: BKORRCJEGBNABI-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.96
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine?

The IUPAC name of 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine (CID 155483566) is 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine.

What is the SMILES notation for 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine?

The canonical SMILES for 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine is Fc1ccc(N(c2ccc(F)cc2)c2cc3oc4ccc(F)cc4c3cc2C(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1.

What is the InChIKey of 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine?

The InChIKey is BKORRCJEGBNABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F3NOS/c57-36-19-24-39(25-20-36)60(40-26-21-37(58)22-27-40)50-33-52-44(43-31-38(59)23-29-51(43)61-52)32-45(50)55(34-10-2-1-3-11-34)35-18-28-42-41-12-4-5-13-46(41)56(49(42)30-35)47-14-6-8-16-53(47)62-54-17-9-7-15-48(54)56/h1-33,55H.

What are the key properties of 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine?

8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine has a molecular weight of 825.96 g/mol, XLogP of 15.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine is sourced from PubChem (CID 155483566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).