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

C45H28N4 — CID 118629727

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

5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole (PubChem CID 118629727) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

• Compound Name: 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
• PubChem CID: 118629727
• Molecular Formula: C45H28N4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.23
• IUPAC Name: 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
• SMILES: c1cc(-c2ccncc2)cc(-n2nc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4ccccc4c3n2)c1
• InChI: InChI=1S/C45H28N4/c1-2-11-31-26-33(21-20-29(31)10-1)43-36-15-4-6-17-38(36)44(39-18-7-5-16-37(39)43)41-28-42-45(40-19-8-3-14-35(40)41)48-49(47-42)34-13-9-12-32(27-34)30-22-24-46-25-23-30/h1-28H
• InChIKey: RCALVDHCKRUVHI-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	11.43
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-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole?

The IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole (CID 118629727) is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole.

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

The canonical SMILES for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole is c1cc(-c2ccncc2)cc(-n2nc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4ccccc4c3n2)c1.

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

The InChIKey is RCALVDHCKRUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-2-11-31-26-33(21-20-29(31)10-1)43-36-15-4-6-17-38(36)44(39-18-7-5-16-37(39)43)41-28-42-45(40-19-8-3-14-35(40)41)48-49(47-42)34-13-9-12-32(27-34)30-22-24-46-25-23-30/h1-28H.

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

5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole has a molecular weight of 624.75 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 118629727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).