5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine

C₅₅H₃₅NS — CID 146215631

About 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine

5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine (PubChem CID 146215631) has the molecular formula C₅₅H₃₅NS and a molecular weight of 741.96 g/mol. Its IUPAC name is 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine.

Molecular Properties

• Compound Name: 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine
• PubChem CID: 146215631
• Molecular Formula: C₅₅H₃₅NS
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.25
• IUPAC Name: 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine
• SMILES: Nc1ccc2c(c1)-c1c(-c3c4ccccc4c(-c4cccc5cc(-c6ccccc6)ccc45)c4ccccc34)cccc1C21c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C55H35NS/c56-37-29-31-46-45(33-37)54-44(22-13-25-49(54)55(46)47-23-8-10-26-50(47)57-51-27-11-9-24-48(51)55)53-42-19-6-4-17-40(42)52(41-18-5-7-20-43(41)53)39-21-12-16-36-32-35(28-30-38(36)39)34-14-2-1-3-15-34/h1-33H,56H2
• InChIKey: LTPKKDOCHKRPAU-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 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine?

The IUPAC name of 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine (CID 146215631) is 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine.

What is the SMILES notation for 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine?

The canonical SMILES for 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine is Nc1ccc2c(c1)-c1c(-c3c4ccccc4c(-c4cccc5cc(-c6ccccc6)ccc45)c4ccccc34)cccc1C21c2ccccc2Sc2ccccc21.

What is the InChIKey of 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine?

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

What are the key properties of 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine?

5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-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 5-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-3-amine is sourced from PubChem (CID 146215631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146215631 — identifiers, structure, computed properties (public domain)

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