2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran

C54H32O — CID 58569484

About 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran

2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran (PubChem CID 58569484) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran.

Molecular Properties

• Compound Name: 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
• PubChem CID: 58569484
• Molecular Formula: C54H32O
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.25
• IUPAC Name: 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
• SMILES: c1ccc2c(c1)cc(-c1ccc3oc4ccc(-c5ccc6cc(-c7cc8ccc9ccccc9c8c8ccccc78)ccc6c5)cc4c3c1)c1ccccc12
• InChI: InChI=1S/C54H32O/c1-4-12-43-33(9-1)17-22-41-32-49(46-15-7-8-16-47(46)54(41)43)39-21-20-34-27-35(18-19-36(34)28-39)37-23-25-52-50(29-37)51-31-40(24-26-53(51)55-52)48-30-38-10-2-3-11-42(38)44-13-5-6-14-45(44)48/h1-32H
• InChIKey: JAMVGGLRFQIYJF-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	15.51
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-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran?

The IUPAC name of 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran (CID 58569484) is 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran.

What is the SMILES notation for 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran?

The canonical SMILES for 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran is c1ccc2c(c1)cc(-c1ccc3oc4ccc(-c5ccc6cc(-c7cc8ccc9ccccc9c8c8ccccc78)ccc6c5)cc4c3c1)c1ccccc12.

What is the InChIKey of 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran?

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

What are the key properties of 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran?

2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran has a molecular weight of 696.85 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran is sourced from PubChem (CID 58569484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).