2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole

C46H28N4O2 — CID 121297726

About 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole

2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole (PubChem CID 121297726) has the molecular formula C46H28N4O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole
• PubChem CID: 121297726
• Molecular Formula: C46H28N4O2
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.22
• IUPAC Name: 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole
• SMILES: c1cc(-c2ncco2)nc(-c2c3ccccc3c(-c3cccc(-c4ncco4)n3)c3cc(-c4ccc(-c5cccc6ccccc56)cc4)ccc23)c1
• InChI: InChI=1S/C46H28N4O2/c1-2-10-33-30(8-1)9-5-13-34(33)31-20-18-29(19-21-31)32-22-23-37-38(28-32)44(40-15-7-17-42(50-40)46-48-25-27-52-46)36-12-4-3-11-35(36)43(37)39-14-6-16-41(49-39)45-47-24-26-51-45/h1-28H
• InChIKey: CIHIKIGQSSCUQJ-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	11.91
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-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?

The IUPAC name of 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole (CID 121297726) is 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole.

What is the SMILES notation for 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?

The canonical SMILES for 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole is c1cc(-c2ncco2)nc(-c2c3ccccc3c(-c3cccc(-c4ncco4)n3)c3cc(-c4ccc(-c5cccc6ccccc56)cc4)ccc23)c1.

What is the InChIKey of 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?

The InChIKey is CIHIKIGQSSCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O2/c1-2-10-33-30(8-1)9-5-13-34(33)31-20-18-29(19-21-31)32-22-23-37-38(28-32)44(40-15-7-17-42(50-40)46-48-25-27-52-46)36-12-4-3-11-35(36)43(37)39-14-6-16-41(49-39)45-47-24-26-51-45/h1-28H.

What are the key properties of 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?

2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole has a molecular weight of 668.76 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(4-naphthalen-1-ylphenyl)-10-[6-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 121297726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).