4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole

C51H32N4 — CID 121381795

About 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole

4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole (PubChem CID 121381795) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole.

Molecular Properties

• Compound Name: 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
• PubChem CID: 121381795
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
• SMILES: c1cncc(-c2c3ccccc3c(-c3ccc(-n4nc5cc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)c5n4)cc3)c3ccccc23)c1
• InChI: InChI=1S/C51H32N4/c1-3-17-39-33(12-1)14-9-23-41(39)37-30-47(42-24-10-15-34-13-2-4-18-40(34)42)51-48(31-37)53-55(54-51)38-27-25-35(26-28-38)49-43-19-5-7-21-45(43)50(36-16-11-29-52-32-36)46-22-8-6-20-44(46)49/h1-32H
• InChIKey: YICKQLUSTZRQPW-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 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?

The IUPAC name of 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole (CID 121381795) is 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole.

What is the SMILES notation for 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?

The canonical SMILES for 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole is c1cncc(-c2c3ccccc3c(-c3ccc(-n4nc5cc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)c5n4)cc3)c3ccccc23)c1.

What is the InChIKey of 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?

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

What are the key properties of 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?

4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]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 4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole is sourced from PubChem (CID 121381795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).