1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran

C49H30OS — CID 169035291

About 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran

1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran (PubChem CID 169035291) has the molecular formula C49H30OS and a molecular weight of 666.85 g/mol. Its IUPAC name is 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran
• PubChem CID: 169035291
• Molecular Formula: C49H30OS
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.20
• IUPAC Name: 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran
• SMILES: CC1(C)c2ccccc2-c2c1cc1sc3ccccc3c1c2-c1ccc2ccc3c(-c4cccc5oc6ccccc6c45)ccc4ccc1c2c43
• InChI: InChI=1S/C49H30OS/c1-49(2)37-14-6-3-10-34(37)46-38(49)26-42-47(36-12-5-8-17-41(36)51-42)48(46)33-25-21-28-19-23-31-29(22-18-27-20-24-32(33)44(28)43(27)31)30-13-9-16-40-45(30)35-11-4-7-15-39(35)50-40/h3-26H,1-2H3
• InChIKey: HKFMQNQUWWNPLA-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran?

The IUPAC name of 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran (CID 169035291) is 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran.

What is the SMILES notation for 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran?

The canonical SMILES for 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran is CC1(C)c2ccccc2-c2c1cc1sc3ccccc3c1c2-c1ccc2ccc3c(-c4cccc5oc6ccccc6c45)ccc4ccc1c2c43.

What is the InChIKey of 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran?

The InChIKey is HKFMQNQUWWNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30OS/c1-49(2)37-14-6-3-10-34(37)46-38(49)26-42-47(36-12-5-8-17-41(36)51-42)48(46)33-25-21-28-19-23-31-29(22-18-27-20-24-32(33)44(28)43(27)31)30-13-9-16-40-45(30)35-11-4-7-15-39(35)50-40/h3-26H,1-2H3.

What are the key properties of 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran?

1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran has a molecular weight of 666.85 g/mol, XLogP of 14.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran is sourced from PubChem (CID 169035291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).