1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran

C58H36OS — CID 166689865

About 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran

1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 166689865) has the molecular formula C58H36OS and a molecular weight of 780.99 g/mol. Its IUPAC name is 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran
• PubChem CID: 166689865
• Molecular Formula: C58H36OS
• Molecular Weight: 780.99 g/mol
• Exact Mass: 780.25
• IUPAC Name: 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran
• SMILES: C1=CCC(c2c3ccccc3c(-c3cccc4oc5cccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)c5c34)c3ccccc23)C=C1
• InChI: InChI=1S/C58H36OS/c1-2-16-35(17-3-1)53-38-19-4-8-23-42(38)55(43-24-9-5-20-39(43)53)46-27-14-29-49-57(46)58-47(28-15-30-50(58)59-49)56-44-25-10-6-21-40(44)54(41-22-7-11-26-45(41)56)36-32-33-52-48(34-36)37-18-12-13-31-51(37)60-52/h1-16,18-35H,17H2
• InChIKey: GOKMHWRTMCIXIA-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.99
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran (CID 166689865) is 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran is C1=CCC(c2c3ccccc3c(-c3cccc4oc5cccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)c5c34)c3ccccc23)C=C1.

What is the InChIKey of 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran?

The InChIKey is GOKMHWRTMCIXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36OS/c1-2-16-35(17-3-1)53-38-19-4-8-23-42(38)55(43-24-9-5-20-39(43)53)46-27-14-29-49-57(46)58-47(28-15-30-50(58)59-49)56-44-25-10-6-21-40(44)54(41-22-7-11-26-45(41)56)36-32-33-52-48(34-36)37-18-12-13-31-51(37)60-52/h1-16,18-35H,17H2.

What are the key properties of 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran?

1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 780.99 g/mol, XLogP of 17.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 166689865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).