3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran

C80H46O2 — CID 155334308

About 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran

3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran (PubChem CID 155334308) has the molecular formula C80H46O2 and a molecular weight of 1039.25 g/mol. Its IUPAC name is 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran
• PubChem CID: 155334308
• Molecular Formula: C80H46O2
• Molecular Weight: 1039.25 g/mol
• Exact Mass: 1038.35
• IUPAC Name: 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran
• SMILES: c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5c(-c6cccc7c6oc6ccccc67)c6ccccc6c(-c6cc7ccccc7c7ccccc67)c5c4)cc13)c1ccccc12
• InChI: InChI=1S/C80H46O2/c1-3-20-52-49(18-1)44-69(56-24-7-5-22-54(52)56)78-62-29-10-9-28-61(62)76(51-38-39-60-58-26-13-15-34-73(58)81-75(60)46-51)65-40-36-47(42-71(65)78)48-37-41-66-72(43-48)79(70-45-50-19-2-4-21-53(50)55-23-6-8-25-57(55)70)64-31-12-11-30-63(64)77(66)68-33-17-32-67-59-27-14-16-35-74(59)82-80(67)68/h1-46H
• InChIKey: YLKUIHDNZYJDJC-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.25
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran?

The IUPAC name of 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran (CID 155334308) is 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran.

What is the SMILES notation for 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran?

The canonical SMILES for 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran is c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5c(-c6cccc7c6oc6ccccc67)c6ccccc6c(-c6cc7ccccc7c7ccccc67)c5c4)cc13)c1ccccc12.

What is the InChIKey of 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran?

The InChIKey is YLKUIHDNZYJDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46O2/c1-3-20-52-49(18-1)44-69(56-24-7-5-22-54(52)56)78-62-29-10-9-28-61(62)76(51-38-39-60-58-26-13-15-34-73(58)81-75(60)46-51)65-40-36-47(42-71(65)78)48-37-41-66-72(43-48)79(70-45-50-19-2-4-21-53(50)55-23-6-8-25-57(55)70)64-31-12-11-30-63(64)77(66)68-33-17-32-67-59-27-14-16-35-74(59)82-80(67)68/h1-46H.

What are the key properties of 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran?

3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran has a molecular weight of 1039.25 g/mol, XLogP of 23.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran is sourced from PubChem (CID 155334308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).