5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole

C45H27N3O — CID 164780534

About 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole

5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 164780534) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 164780534
• Molecular Formula: C45H27N3O
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.22
• IUPAC Name: 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole
• SMILES: c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)ccc3o2)cc1
• InChI: InChI=1S/C45H27N3O/c1-2-9-32(10-3-1)45-48-39-27-33(23-25-40(39)49-45)42-36-14-6-4-12-34(36)41(35-13-5-7-15-37(35)42)29-18-16-28(17-19-29)38-24-22-31-21-20-30-11-8-26-46-43(30)44(31)47-38/h1-27H
• InChIKey: WZUQRGAJXOFMKX-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole?

The IUPAC name of 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole (CID 164780534) is 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole.

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

The canonical SMILES for 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)ccc3o2)cc1.

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

The InChIKey is WZUQRGAJXOFMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-2-9-32(10-3-1)45-48-39-27-33(23-25-40(39)49-45)42-36-14-6-4-12-34(36)41(35-13-5-7-15-37(35)42)29-18-16-28(17-19-29)38-24-22-31-21-20-30-11-8-26-46-43(30)44(31)47-38/h1-27H.

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

5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 164780534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).