9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol

C42H26O9 — CID 163590841

About 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol

9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 163590841) has the molecular formula C42H26O9 and a molecular weight of 674.66 g/mol. Its IUPAC name is 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 163590841
• Molecular Formula: C42H26O9
• Molecular Weight: 674.66 g/mol
• Exact Mass: 674.16
• IUPAC Name: 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c2c(-c3ccc4ccccc4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c2c1O
• InChI: InChI=1S/C42H26O9/c43-34-30-28(21-15-13-20(14-16-21)24-9-5-10-26-25-8-3-4-11-27(25)51-42(24)26)31-33(37(46)41(50)39(48)35(31)44)29(32(30)36(45)40(49)38(34)47)23-17-12-19-6-1-2-7-22(19)18-23/h1-18,43-50H
• InChIKey: GPKJYLCJXMBFQH-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 174.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.66
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol (CID 163590841) is 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol.

What is the SMILES notation for 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol?

The canonical SMILES for 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3ccc4ccccc4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c2c1O.

What is the InChIKey of 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol?

The InChIKey is GPKJYLCJXMBFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O9/c43-34-30-28(21-15-13-20(14-16-21)24-9-5-10-26-25-8-3-4-11-27(25)51-42(24)26)31-33(37(46)41(50)39(48)35(31)44)29(32(30)36(45)40(49)38(34)47)23-17-12-19-6-1-2-7-22(19)18-23/h1-18,43-50H.

What are the key properties of 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol?

9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 674.66 g/mol, XLogP of 9.69, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 163590841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).