6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline

C53H33N — CID 58323837

About 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline

6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline (PubChem CID 58323837) has the molecular formula C53H33N and a molecular weight of 683.85 g/mol. Its IUPAC name is 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline.

Molecular Properties

• Compound Name: 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
• PubChem CID: 58323837
• Molecular Formula: C53H33N
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.26
• IUPAC Name: 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
• SMILES: c1cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)cc(-c2cc3ncccc3c3ccccc23)c1
• InChI: InChI=1S/C53H33N/c1-3-13-36-30-41(24-22-34(36)11-1)52-46-19-7-8-20-47(46)53(42-25-23-35-12-2-4-14-37(35)31-42)50-32-39(26-27-48(50)52)38-15-9-16-40(29-38)49-33-51-45(21-10-28-54-51)43-17-5-6-18-44(43)49/h1-33H
• InChIKey: CIYYTKWUNXTMTF-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	14.67
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 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

The IUPAC name of 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline (CID 58323837) is 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline.

What is the SMILES notation for 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

The canonical SMILES for 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline is c1cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)cc(-c2cc3ncccc3c3ccccc23)c1.

What is the InChIKey of 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

The InChIKey is CIYYTKWUNXTMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N/c1-3-13-36-30-41(24-22-34(36)11-1)52-46-19-7-8-20-47(46)53(42-25-23-35-12-2-4-14-37(35)31-42)50-32-39(26-27-48(50)52)38-15-9-16-40(29-38)49-33-51-45(21-10-28-54-51)43-17-5-6-18-44(43)49/h1-33H.

What are the key properties of 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline has a molecular weight of 683.85 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline is sourced from PubChem (CID 58323837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).