4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]

C49H28S — CID 121307991

About 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]

4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole] (PubChem CID 121307991) has the molecular formula C49H28S and a molecular weight of 648.83 g/mol. Its IUPAC name is 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole].

Molecular Properties

• Compound Name: 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]
• PubChem CID: 121307991
• Molecular Formula: C49H28S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.19
• IUPAC Name: 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]
• SMILES: c1ccc(-c2cc3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5sc6ccccc6c54)c4ccc5cccc2c5c34)cc1
• InChI: InChI=1S/C49H28S/c1-2-12-29(13-3-1)39-28-31-25-26-32(35-27-24-30-14-10-18-34(39)44(30)45(31)35)33-19-11-22-42-46(33)36-15-4-7-20-40(36)49(42)41-21-8-5-16-37(41)48-47(49)38-17-6-9-23-43(38)50-48/h1-28H
• InChIKey: GEMPYRRIYABXQF-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]?

The IUPAC name of 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole] (CID 121307991) is 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole].

What is the SMILES notation for 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]?

The canonical SMILES for 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole] is c1ccc(-c2cc3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5sc6ccccc6c54)c4ccc5cccc2c5c34)cc1.

What is the InChIKey of 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]?

The InChIKey is GEMPYRRIYABXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28S/c1-2-12-29(13-3-1)39-28-31-25-26-32(35-27-24-30-14-10-18-34(39)44(30)45(31)35)33-19-11-22-42-46(33)36-15-4-7-20-40(36)49(42)41-21-8-5-16-37(41)48-47(49)38-17-6-9-23-43(38)50-48/h1-28H.

What are the key properties of 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]?

4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole] has a molecular weight of 648.83 g/mol, XLogP of 13.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-phenylpyren-1-yl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole] is sourced from PubChem (CID 121307991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).