5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole

C44H28N2O2 — CID 121297702

About 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole

5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole (PubChem CID 121297702) has the molecular formula C44H28N2O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole
• PubChem CID: 121297702
• Molecular Formula: C44H28N2O2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.22
• IUPAC Name: 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole
• SMILES: c1ccc(-c2ccc(-c3ccc4c(-c5cccc(-c6cnco6)c5)c5ccccc5c(-c5cccc(-c6cnco6)c5)c4c3)cc2)cc1
• InChI: InChI=1S/C44H28N2O2/c1-2-8-29(9-3-1)30-16-18-31(19-17-30)32-20-21-39-40(24-32)44(36-13-7-11-34(23-36)42-26-46-28-48-42)38-15-5-4-14-37(38)43(39)35-12-6-10-33(22-35)41-25-45-27-47-41/h1-28H
• InChIKey: NQJFBGLYIMTBQS-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	11.97
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-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole?

The IUPAC name of 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole (CID 121297702) is 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole.

What is the SMILES notation for 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole?

The canonical SMILES for 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole is c1ccc(-c2ccc(-c3ccc4c(-c5cccc(-c6cnco6)c5)c5ccccc5c(-c5cccc(-c6cnco6)c5)c4c3)cc2)cc1.

What is the InChIKey of 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole?

The InChIKey is NQJFBGLYIMTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O2/c1-2-8-29(9-3-1)30-16-18-31(19-17-30)32-20-21-39-40(24-32)44(36-13-7-11-34(23-36)42-26-46-28-48-42)38-15-5-4-14-37(38)43(39)35-12-6-10-33(22-35)41-25-45-27-47-41/h1-28H.

What are the key properties of 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole?

5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole has a molecular weight of 616.72 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[10-[3-(1,3-oxazol-5-yl)phenyl]-2-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 121297702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).