5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

C47H30N4 — CID 141416223

About 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (PubChem CID 141416223) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

• Compound Name: 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
• PubChem CID: 141416223
• Molecular Formula: C47H30N4
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.25
• IUPAC Name: 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cc5nn(-c6ccc(-c7cccnc7)cc6)nc5c5ccccc45)ccc23)cc1
• InChI: InChI=1S/C47H30N4/c1-3-12-32(13-4-1)45-38-18-8-9-19-39(38)46(33-14-5-2-6-15-33)43-28-34(23-26-40(43)45)42-29-44-47(41-20-10-7-17-37(41)42)50-51(49-44)36-24-21-31(22-25-36)35-16-11-27-48-30-35/h1-30H
• InChIKey: WAASNSBUZJGXON-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	11.94
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-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?

The IUPAC name of 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (CID 141416223) is 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.

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

The canonical SMILES for 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cc5nn(-c6ccc(-c7cccnc7)cc6)nc5c5ccccc45)ccc23)cc1.

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

The InChIKey is WAASNSBUZJGXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-12-32(13-4-1)45-38-18-8-9-19-39(38)46(33-14-5-2-6-15-33)43-28-34(23-26-40(43)45)42-29-44-47(41-20-10-7-17-37(41)42)50-51(49-44)36-24-21-31(22-25-36)35-16-11-27-48-30-35/h1-30H.

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

5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 141416223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).