5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

C51H32N4 — CID 118629755

About 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (PubChem CID 118629755) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

• Compound Name: 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
• PubChem CID: 118629755
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
• SMILES: c1cncc(-c2ccc(-n3nc4cc(-c5c6ccccc6c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc56)c5ccccc5c4n3)cc2)c1
• InChI: InChI=1S/C51H32N4/c1-2-17-39-34(12-1)13-10-24-40(39)35-14-9-15-36(30-35)49-42-19-4-6-21-44(42)50(45-22-7-5-20-43(45)49)47-31-48-51(46-23-8-3-18-41(46)47)54-55(53-48)38-27-25-33(26-28-38)37-16-11-29-52-32-37/h1-32H
• InChIKey: FSWZGVBFFYADKN-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?

The IUPAC name of 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (CID 118629755) is 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.

What is the SMILES notation for 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?

The canonical SMILES for 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is c1cncc(-c2ccc(-n3nc4cc(-c5c6ccccc6c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc56)c5ccccc5c4n3)cc2)c1.

What is the InChIKey of 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?

The InChIKey is FSWZGVBFFYADKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-2-17-39-34(12-1)13-10-24-40(39)35-14-9-15-36(30-35)49-42-19-4-6-21-44(42)50(45-22-7-5-20-43(45)49)47-31-48-51(46-23-8-3-18-41(46)47)54-55(53-48)38-27-25-33(26-28-38)37-16-11-29-52-32-37/h1-32H.

What are the key properties of 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?

5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 118629755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).