4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine

C55H35NS — CID 146215833

About 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine

4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine (PubChem CID 146215833) has the molecular formula C55H35NS and a molecular weight of 741.96 g/mol. Its IUPAC name is 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine.

Molecular Properties

• Compound Name: 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine
• PubChem CID: 146215833
• Molecular Formula: C55H35NS
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.25
• IUPAC Name: 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine
• SMILES: Nc1cccc2c1-c1ccccc1C21c2ccccc2Sc2c(-c3c4ccccc4c(-c4cccc5cc(-c6ccccc6)ccc45)c4ccccc34)cccc21
• InChI: InChI=1S/C55H35NS/c56-49-29-14-27-47-53(49)43-22-8-9-25-45(43)55(47)46-26-10-11-30-50(46)57-54-44(24-13-28-48(54)55)52-41-20-6-4-18-39(41)51(40-19-5-7-21-42(40)52)38-23-12-17-36-33-35(31-32-37(36)38)34-15-2-1-3-16-34/h1-33H,56H2
• InChIKey: UXFSRHYGULOHTC-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.96
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine?

The IUPAC name of 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine (CID 146215833) is 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine.

What is the SMILES notation for 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine?

The canonical SMILES for 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine is Nc1cccc2c1-c1ccccc1C21c2ccccc2Sc2c(-c3c4ccccc4c(-c4cccc5cc(-c6ccccc6)ccc45)c4ccccc34)cccc21.

What is the InChIKey of 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine?

The InChIKey is UXFSRHYGULOHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NS/c56-49-29-14-27-47-53(49)43-22-8-9-25-45(43)55(47)46-26-10-11-30-50(46)57-54-44(24-13-28-48(54)55)52-41-20-6-4-18-39(41)51(40-19-5-7-21-42(40)52)38-23-12-17-36-33-35(31-32-37(36)38)34-15-2-1-3-16-34/h1-33H,56H2.

What are the key properties of 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine?

4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine has a molecular weight of 741.96 g/mol, XLogP of 14.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine is sourced from PubChem (CID 146215833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).