2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran

C66H44O — CID 146668989

About 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran

2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran (PubChem CID 146668989) has the molecular formula C66H44O and a molecular weight of 853.08 g/mol. Its IUPAC name is 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran
• PubChem CID: 146668989
• Molecular Formula: C66H44O
• Molecular Weight: 853.08 g/mol
• Exact Mass: 852.34
• IUPAC Name: 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran
• SMILES: C1=Cc2c(cc(-c3cccc(-c4c5c(c(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)c6ccc(-c7ccc8oc9ccccc9c8c7)cc46)C=CCC5)c3)c3ccccc23)CC1
• InChI: InChI=1S/C66H44O/c1-3-21-49-45(15-1)39-59(53-25-7-5-23-51(49)53)43-17-13-19-47(35-43)65-56-28-9-10-29-57(56)66(48-20-14-18-44(36-48)60-40-46-16-2-4-22-50(46)52-24-6-8-26-54(52)60)62-38-41(31-33-58(62)65)42-32-34-64-61(37-42)55-27-11-12-30-63(55)67-64/h1,3-9,11-15,17-28,30-40H,2,10,16,29H2
• InChIKey: AISYYJOCIHNQNU-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.08
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran?

The IUPAC name of 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran (CID 146668989) is 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran.

What is the SMILES notation for 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran?

The canonical SMILES for 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran is C1=Cc2c(cc(-c3cccc(-c4c5c(c(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)c6ccc(-c7ccc8oc9ccccc9c8c7)cc46)C=CCC5)c3)c3ccccc23)CC1.

What is the InChIKey of 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran?

The InChIKey is AISYYJOCIHNQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44O/c1-3-21-49-45(15-1)39-59(53-25-7-5-23-51(49)53)43-17-13-19-47(35-43)65-56-28-9-10-29-57(56)66(48-20-14-18-44(36-48)60-40-46-16-2-4-22-50(46)52-24-6-8-26-54(52)60)62-38-41(31-33-58(62)65)42-32-34-64-61(37-42)55-27-11-12-30-63(55)67-64/h1,3-9,11-15,17-28,30-40H,2,10,16,29H2.

What are the key properties of 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran?

2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran has a molecular weight of 853.08 g/mol, XLogP of 18.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran is sourced from PubChem (CID 146668989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).