6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran

C84H48O2S — CID 155257383

About 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran

6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran (PubChem CID 155257383) has the molecular formula C84H48O2S and a molecular weight of 1121.37 g/mol. Its IUPAC name is 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
• PubChem CID: 155257383
• Molecular Formula: C84H48O2S
• Molecular Weight: 1121.37 g/mol
• Exact Mass: 1120.34
• IUPAC Name: 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
• SMILES: c1ccc2c(c1)oc1c(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4cccc5c4oc4cc(-c6ccc7c8ccc(-c9ccc(-c%10ccc%11sc%12ccccc%12c%11c%10)cc9)cc8c8ccccc8c7c6)ccc45)c3)cccc12
• InChI: InChI=1S/C84H48O2S/c1-2-15-63-61(13-1)62-14-3-4-16-64(62)77-46-54(33-38-67(63)77)56-41-57(59-21-11-23-73-70-19-7-9-25-79(70)85-83(59)73)43-58(42-56)60-22-12-24-74-71-39-34-55(48-80(71)86-84(60)74)53-32-37-69-68-36-31-51(44-75(68)65-17-5-6-18-66(65)76(69)45-53)49-27-29-50(30-28-49)52-35-40-82-78(47-52)72-20-8-10-26-81(72)87-82/h1-48H
• InChIKey: PWXLJNRYZTUUPU-UHFFFAOYSA-N
• XLogP: 24.77
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.37
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran?

The IUPAC name of 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran (CID 155257383) is 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran.

What is the SMILES notation for 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran?

The canonical SMILES for 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran is c1ccc2c(c1)oc1c(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4cccc5c4oc4cc(-c6ccc7c8ccc(-c9ccc(-c%10ccc%11sc%12ccccc%12c%11c%10)cc9)cc8c8ccccc8c7c6)ccc45)c3)cccc12.

What is the InChIKey of 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran?

The InChIKey is PWXLJNRYZTUUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48O2S/c1-2-15-63-61(13-1)62-14-3-4-16-64(62)77-46-54(33-38-67(63)77)56-41-57(59-21-11-23-73-70-19-7-9-25-79(70)85-83(59)73)43-58(42-56)60-22-12-24-74-71-39-34-55(48-80(71)86-84(60)74)53-32-37-69-68-36-31-51(44-75(68)65-17-5-6-18-66(65)76(69)45-53)49-27-29-50(30-28-49)52-35-40-82-78(47-52)72-20-8-10-26-81(72)87-82/h1-48H.

What are the key properties of 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran?

6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran has a molecular weight of 1121.37 g/mol, XLogP of 24.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran is sourced from PubChem (CID 155257383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).