1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline

C51H36SSi — CID 123158313

About 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline

1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline (PubChem CID 123158313) has the molecular formula C51H36SSi and a molecular weight of 709.00 g/mol. Its IUPAC name is 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline.

Molecular Properties

• Compound Name: 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline
• PubChem CID: 123158313
• Molecular Formula: C51H36SSi
• Molecular Weight: 709.00 g/mol
• Exact Mass: 708.23
• IUPAC Name: 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Sc2c(-c3c4ccccc4cc4c3ccc3ccccc34)cccc2[Si]1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H36SSi/c1-51(2)43-26-14-13-24-40(43)48-44(51)30-31-46-50(48)52-49-41(25-15-27-45(49)53(46,35-18-5-3-6-19-35)36-20-7-4-8-21-36)47-38-23-12-10-17-34(38)32-42-37-22-11-9-16-33(37)28-29-39(42)47/h3-32H,1-2H3
• InChIKey: NBACJMNBOGQBMO-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.00
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline?

The IUPAC name of 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline (CID 123158313) is 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline.

What is the SMILES notation for 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline?

The canonical SMILES for 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline is CC1(C)c2ccccc2-c2c1ccc1c2Sc2c(-c3c4ccccc4cc4c3ccc3ccccc34)cccc2[Si]1(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline?

The InChIKey is NBACJMNBOGQBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36SSi/c1-51(2)43-26-14-13-24-40(43)48-44(51)30-31-46-50(48)52-49-41(25-15-27-45(49)53(46,35-18-5-3-6-19-35)36-20-7-4-8-21-36)47-38-23-12-10-17-34(38)32-42-37-22-11-9-16-33(37)28-29-39(42)47/h3-32H,1-2H3.

What are the key properties of 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline?

1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline has a molecular weight of 709.00 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzo[a]anthracen-7-yl-8,8-dimethyl-5,5-diphenylfluoreno[4,3-b][1,4]benzothiasiline is sourced from PubChem (CID 123158313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).