2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran

C54H32O — CID 171447514

About 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran

2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran (PubChem CID 171447514) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 171447514
• Molecular Formula: C54H32O
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.25
• IUPAC Name: 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran
• SMILES: c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c(-c3ccccc3)c3ccc4cccc5ccc2c3c54)cc1
• InChI: InChI=1S/C54H32O/c1-3-14-33(15-4-1)50-43-29-26-35-18-13-19-36-27-30-44(53(43)48(35)36)51(34-16-5-2-6-17-34)54(50)52-41-23-9-7-21-39(41)49(40-22-8-10-24-42(40)52)37-28-31-47-45(32-37)38-20-11-12-25-46(38)55-47/h1-32H
• InChIKey: MPTPJBYQDVIMOC-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran (CID 171447514) is 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran is c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c(-c3ccccc3)c3ccc4cccc5ccc2c3c54)cc1.

What is the InChIKey of 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran?

The InChIKey is MPTPJBYQDVIMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-3-14-33(15-4-1)50-43-29-26-35-18-13-19-36-27-30-44(53(43)48(35)36)51(34-16-5-2-6-17-34)54(50)52-41-23-9-7-21-39(41)49(40-22-8-10-24-42(40)52)37-28-31-47-45(32-37)38-20-11-12-25-46(38)55-47/h1-32H.

What are the key properties of 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran?

2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 696.85 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 171447514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).