2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole

C42H26N4O2 — CID 121297738

About 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole

2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole (PubChem CID 121297738) has the molecular formula C42H26N4O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole
• PubChem CID: 121297738
• Molecular Formula: C42H26N4O2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.21
• IUPAC Name: 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole
• SMILES: c1ccc(-c2ccccc2-c2ccc3c(-c4cncc(-c5ncco5)c4)c4ccccc4c(-c4cncc(-c5ncco5)c4)c3c2)cc1
• InChI: InChI=1S/C42H26N4O2/c1-2-8-27(9-3-1)33-10-4-5-11-34(33)28-14-15-37-38(22-28)40(30-21-32(26-44-24-30)42-46-17-19-48-42)36-13-7-6-12-35(36)39(37)29-20-31(25-43-23-29)41-45-16-18-47-41/h1-26H
• InChIKey: BTVWOTBHGSPFBC-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole?

The IUPAC name of 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole (CID 121297738) is 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole.

What is the SMILES notation for 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole?

The canonical SMILES for 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole is c1ccc(-c2ccccc2-c2ccc3c(-c4cncc(-c5ncco5)c4)c4ccccc4c(-c4cncc(-c5ncco5)c4)c3c2)cc1.

What is the InChIKey of 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole?

The InChIKey is BTVWOTBHGSPFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O2/c1-2-8-27(9-3-1)33-10-4-5-11-34(33)28-14-15-37-38(22-28)40(30-21-32(26-44-24-30)42-46-17-19-48-42)36-13-7-6-12-35(36)39(37)29-20-31(25-43-23-29)41-45-16-18-47-41/h1-26H.

What are the key properties of 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole?

2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole has a molecular weight of 618.70 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[10-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-(2-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 121297738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).